{"id":"https://openalex.org/W7213464345","doi":"https://doi.org/10.26434/chemrxiv.15008941/v1","title":"A residue-50 crystallographic B-factor scalar tracks catalytic-efficiency ordering across HG Kemp eliminase evolution","display_name":"A residue-50 crystallographic B-factor scalar tracks catalytic-efficiency ordering across HG Kemp eliminase evolution","publication_year":2026,"publication_date":"2026-09-16","ids":{"openalex":"https://openalex.org/W7213464345","doi":"https://doi.org/10.26434/chemrxiv.15008941/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15008941/v1","doi":"https://doi.org/10.26434/chemrxiv.15008941/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008941/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008941/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008941/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059527456","display_name":"Mahesh Babu Sodalagunta","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Mahesh babu Sodalagunta","raw_affiliation_strings":["founder, GreenFelix Innovations Pvt. Ltd., balco nagar , Korba, Chhattisgarh, India","internal medicine , BALCO Hospital, balco nagar ,korba, Korba, Chhattisgarh, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"founder, GreenFelix Innovations Pvt. Ltd., balco nagar , Korba, Chhattisgarh, India","institution_ids":[]},{"raw_affiliation_string":"internal medicine , BALCO Hospital, balco nagar ,korba, Korba, Chhattisgarh, India","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5059527456"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.5166000127792358,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.5166000127792358,"subfield":{"id":"https://openalex.org/subfields/1315","display_name":"Structural Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.33230000734329224,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10404","display_name":"Enzyme Catalysis and Immobilization","score":0.07259999960660934,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/kemp-eliminase","display_name":"Kemp eliminase","score":0.8270000219345093},{"id":"https://openalex.org/keywords/directed-evolution","display_name":"directed evolution","score":0.5559999942779541},{"id":"https://openalex.org/keywords/debye-waller-factor","display_name":"Debye-Waller factor","score":0.6320000290870667},{"id":"https://openalex.org/keywords/catalytic-efficiency","display_name":"catalytic efficiency","score":0.6759999990463257},{"id":"https://openalex.org/keywords/enzyme-evolution","display_name":"enzyme evolution","score":0.34700000286102295},{"id":"https://openalex.org/keywords/rate-constants","display_name":"rate constants","score":0.3619999885559082}],"concepts":[{"id":"https://openalex.org/C57691317","wikidata":"https://www.wikidata.org/wiki/Q1289248","display_name":"Scalar (mathematics)","level":2,"score":0.5665000081062317},{"id":"https://openalex.org/C34388435","wikidata":"https://www.wikidata.org/wiki/Q2267362","display_name":"Bounded function","level":2,"score":0.5008999705314636},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4472000002861023},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.4302999973297119},{"id":"https://openalex.org/C63479239","wikidata":"https://www.wikidata.org/wiki/Q7353546","display_name":"Robustness (evolution)","level":3,"score":0.40049999952316284},{"id":"https://openalex.org/C72169020","wikidata":"https://www.wikidata.org/wiki/Q194404","display_name":"Monotonic function","level":2,"score":0.3776000142097473},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.37119999527931213},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37049999833106995},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3587999939918518},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.34450000524520874},{"id":"https://openalex.org/C2778113609","wikidata":"https://www.wikidata.org/wiki/Q10897","display_name":"Lambda","level":2,"score":0.34450000524520874},{"id":"https://openalex.org/C37914503","wikidata":"https://www.wikidata.org/wiki/Q156495","display_name":"Mathematical physics","level":1,"score":0.30250000953674316},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.29670000076293945},{"id":"https://openalex.org/C110521144","wikidata":"https://www.wikidata.org/wiki/Q193460","display_name":"Scalar field","level":2,"score":0.29600000381469727},{"id":"https://openalex.org/C135889238","wikidata":"https://www.wikidata.org/wiki/Q46276","display_name":"Kinetic energy","level":2,"score":0.290800005197525},{"id":"https://openalex.org/C2781338088","wikidata":"https://www.wikidata.org/wiki/Q903495","display_name":"Residue (chemistry)","level":2,"score":0.28439998626708984},{"id":"https://openalex.org/C171182647","wikidata":"https://www.wikidata.org/wiki/Q126736","display_name":"Scalar multiplication","level":3,"score":0.2766999900341034},{"id":"https://openalex.org/C136886441","wikidata":"https://www.wikidata.org/wiki/Q926129","display_name":"Normalization (sociology)","level":2,"score":0.2721000015735626},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.265500009059906},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2644999921321869},{"id":"https://openalex.org/C33332235","wikidata":"https://www.wikidata.org/wiki/Q18362","display_name":"Theoretical physics","level":1,"score":0.25459998846054077}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15008941/v1","doi":"https://doi.org/10.26434/chemrxiv.15008941/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008941/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008941/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15008941/v1","doi":"https://doi.org/10.26434/chemrxiv.15008941/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15008941/v1","pdf_url":"https://chemrxiv.org/doi/pdf/10.26434/chemrxiv.15008941/v1","source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213464345.pdf","grobid_xml":"https://content.openalex.org/works/W7213464345.grobid-xml"},"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2038136713","https://openalex.org/W2070268621","https://openalex.org/W4404373550","https://openalex.org/W3088927464","https://openalex.org/W2101060473","https://openalex.org/W2531894163","https://openalex.org/W2312264365","https://openalex.org/W2891358505","https://openalex.org/W1989606749","https://openalex.org/W2043886357"],"abstract_inverted_index":{"Active-site":[0],"pre-organisation":[1],"is":[2,46,155,195,222,289,310],"a":[3,52,59,183,217,225,235,276,311,321,329,332,336],"well-characterised":[4],"contributor":[5],"to":[6,82,144,157,211,338],"enzyme":[7],"catalysis,":[8],"and":[9,120,194,221,238,285],"progressive":[10],"rigidification":[11],"of":[12,56,77,125,160,202,206,261,305,317],"catalytic":[13],"residues":[14],"during":[15],"HG-series":[16],"Kemp":[17,69],"eliminase":[18,70],"evolution":[19],"\u2014":[20,30,89,103,327],"including":[21],"decreasing":[22],"structure-normalised":[23],"B-factor":[24],"Z-scores":[25],"at":[26,111],"the":[27,85,94,98,104,122,126,142,145,158,170,207,259,262,269,282],"position-50":[28],"residue":[29],"has":[31,266],"already":[32],"been":[33,267],"reported":[34,223],"directly":[35],"from":[36,93],"room-temperature":[37,91],"crystallography":[38],"(Broom":[39],"et":[40],"al.,":[41],"2020).":[42],"The":[43,153,308],"contribution":[44],"here":[45],"therefore":[47],"not":[48,256,280,290,328],"that":[49,79,258],"observation,":[50],"but":[51,180],"bounded":[53],"quantitative":[54],"test":[55],"how":[57],"completely":[58],"single":[60],"compact":[61],"scalar":[62,80,107,128,173,265],"recovers":[63],"catalytic-efficiency":[64,123],"ordering":[65,124],"within":[66],"an":[67,74,212,239],"HG":[68,87,168],"series,":[71],"together":[72],"with":[73,109,320],"explicit":[75],"account":[76],"where":[78],"fails":[81],"transfer.":[83],"In":[84,164],"primary":[86,263,283],"dataset":[88],"five":[90,146],"structures":[92],"directed-evolution":[95],"series":[96],"plus":[97],"separately":[99],"engineered":[100],"variant":[101,248],"HG4":[102],"residue-50":[105],"side-chain":[106],"correlated":[108],"log10(kcat/KM)":[110],"r":[112,150],"=":[113,116,133,139,151,178,187,192],"\u22120.9899":[114],"(p":[115],"1.52":[117],"\u00d7":[118],"10-4)":[119],"reproduced":[121],"archived":[127,270],"values":[129],"exactly":[130],"(Spearman":[131],"\u03c1":[132],"\u22121.000;":[134],"exact":[135,189],"two-sided":[136,190],"permutation":[137],"p":[138,191],"0.0028).":[140],"Restricting":[141],"analysis":[143],"evolutionary-series":[147],"variants":[148,169],"gave":[149],"\u22120.9893.":[152],"association":[154],"robust":[156],"choice":[159],"published":[161],"kinetic":[162],"dataset.":[163],"four":[165],"independently":[166],"designed":[167],"multi-residue":[171],"active-site":[172,278],"was":[174],"directionally":[175],"negative":[176,226,271],"(r":[177],"\u22120.7759)":[179],"weak":[181],"on":[182,242,275,281,325],"rank":[184],"basis":[185],"(\u03c1":[186],"\u22120.400;":[188],"0.75)":[193],"treated":[196,295],"as":[197,224,297,303],"neither":[198],"replication":[199],"nor":[200],"support":[201],"comparable":[203],"weight.":[204],"Application":[205],"same":[208],"extraction":[209],"logic":[210],"independent":[213],"KE07":[214],"scaffold":[215],"failed":[216],"pre-committed":[218],"robustness":[219],"criterion":[220],"transfer":[227,326],"result.":[228],"Two":[229],"distinct":[230],"sensitivities":[231],"are":[232,294],"separated":[233],"there:":[234],"normalization":[236],"correction,":[237],"additional":[240],"dependence":[241],"which":[243],"deposited":[244],"structure":[245],"represents":[246],"each":[247],"across":[249],"all":[250],"48":[251],"pre-declared":[252],"combinations.":[253],"We":[254],"do":[255],"claim":[257],"specificity":[260,333],"single-residue":[264],"established:":[268],"controls":[272],"were":[273],"computed":[274],"four-residue":[277],"average,":[279],"scalar,":[284],"their":[286],"generating":[287],"workflow":[288],"fully":[291],"archived.":[292],"B-factors":[293],"throughout":[296],"operational":[298],"crystallographic":[299],"observables":[300],"rather":[301],"than":[302],"measurements":[304],"solution":[306],"dynamics.":[307],"result":[309],"narrowly":[312],"scoped,":[313],"reproducible":[314],"descriptive":[315],"reanalysis":[316],"public":[318],"data":[319],"clearly":[322],"documented":[323],"limit":[324],"causal":[330],"mechanism,":[331],"demonstration,":[334],"or":[335],"generalisation":[337],"other":[339],"reaction":[340],"classes.":[341]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-09-17T00:00:00"}
