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- PDB-9baj: Crystal structure of GDP-bound human K-RAS in a covalent complex ... -

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Basic information

Entry
Database: PDB / ID: 9baj
TitleCrystal structure of GDP-bound human K-RAS in a covalent complex with aryl sulfonyl fluoride compounds.
Components(Isoform 2B of GTPase ...) x 3
KeywordsHYDROLASE / KRAS / cancer / GTPase / covalent inhibitor / sulfonyl fluoride
Function / homology
Function and homology information


forebrain astrocyte development / negative regulation of epithelial cell differentiation / type I pneumocyte differentiation / regulation of synaptic transmission, GABAergic / epithelial tube branching involved in lung morphogenesis / Rac protein signal transduction / positive regulation of Rac protein signal transduction / skeletal muscle cell differentiation / Signaling by RAS GAP mutants / Signaling by RAS GTPase mutants ...forebrain astrocyte development / negative regulation of epithelial cell differentiation / type I pneumocyte differentiation / regulation of synaptic transmission, GABAergic / epithelial tube branching involved in lung morphogenesis / Rac protein signal transduction / positive regulation of Rac protein signal transduction / skeletal muscle cell differentiation / Signaling by RAS GAP mutants / Signaling by RAS GTPase mutants / Activation of RAS in B cells / RAS signaling downstream of NF1 loss-of-function variants / RUNX3 regulates p14-ARF / SOS-mediated signalling / Activated NTRK3 signals through RAS / Activated NTRK2 signals through RAS / SHC1 events in ERBB4 signaling / Signalling to RAS / Activated NTRK2 signals through FRS2 and FRS3 / SHC-related events triggered by IGF1R / glial cell proliferation / Estrogen-stimulated signaling through PRKCZ / SHC-mediated cascade:FGFR3 / MET activates RAS signaling / SHC-mediated cascade:FGFR2 / Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants / Signaling by PDGFRA extracellular domain mutants / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / SHC-mediated cascade:FGFR4 / Signaling by CSF3 (G-CSF) / Signaling by FGFR4 in disease / Erythropoietin activates RAS / SHC-mediated cascade:FGFR1 / FRS-mediated FGFR3 signaling / Signaling by FLT3 ITD and TKD mutants / protein-membrane adaptor activity / FRS-mediated FGFR2 signaling / FRS-mediated FGFR4 signaling / Signaling by FGFR3 in disease / p38MAPK events / Tie2 Signaling / positive regulation of glial cell proliferation / FRS-mediated FGFR1 signaling / homeostasis of number of cells within a tissue / Signaling by FGFR2 in disease / striated muscle cell differentiation / GRB2 events in EGFR signaling / SHC1 events in EGFR signaling / Signaling by FLT3 fusion proteins / FLT3 Signaling / Signaling by FGFR1 in disease / EGFR Transactivation by Gastrin / NCAM signaling for neurite out-growth / CD209 (DC-SIGN) signaling / GRB2 events in ERBB2 signaling / Downstream signal transduction / Ras activation upon Ca2+ influx through NMDA receptor / SHC1 events in ERBB2 signaling / Insulin receptor signalling cascade / Constitutive Signaling by Overexpressed ERBB2 / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / VEGFR2 mediated cell proliferation / small monomeric GTPase / FCERI mediated MAPK activation / RAF activation / regulation of long-term neuronal synaptic plasticity / Signaling by ERBB2 TMD/JMD mutants / Signaling by high-kinase activity BRAF mutants / Signaling by SCF-KIT / Constitutive Signaling by EGFRvIII / MAP2K and MAPK activation / Signaling by ERBB2 ECD mutants / visual learning / Signaling by ERBB2 KD Mutants / cytoplasmic side of plasma membrane / Regulation of RAS by GAPs / RAS processing / Signaling by CSF1 (M-CSF) in myeloid cells / Signaling by RAF1 mutants / Negative regulation of MAPK pathway / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / GDP binding / Signaling by BRAF and RAF1 fusions / MAPK cascade / DAP12 signaling / Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants / G protein activity / actin cytoskeleton organization / Ca2+ pathway / RAF/MAP kinase cascade / neuron apoptotic process / gene expression / negative regulation of neuron apoptotic process / mitochondrial outer membrane / Ras protein signal transduction / Golgi membrane / focal adhesion / GTPase activity
Similarity search - Function
Small GTPase, Ras-type / small GTPase Ras family profile. / Ran (Ras-related nuclear proteins) /TC4 subfamily of small GTPases / Rho (Ras homology) subfamily of Ras-like small GTPases / Ras subfamily of RAS small GTPases / Small GTPase / Ras family / Rab subfamily of small GTPases / Small GTP-binding protein domain / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
: / GUANOSINE-5'-DIPHOSPHATE / GTPase KRas
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.49 Å
AuthorsLandgraf, A.D. / Brenner, R.J. / Ghozayel, M.K. / Bum-Erdene, K. / Gonzalez-Gutierrez, G. / Meroueh, S.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Cancer Institute (NIH/NCI)R01CA264471 United States
National Institutes of Health/National Cancer Institute (NIH/NCI)R01CA197928 United States
CitationJournal: Chemmedchem / Year: 2025
Title: Small-Molecule KRAS Inhibitors by Tyrosine Covalent Bond Formation.
Authors: Landgraf, A.D. / Brenner, R. / Ghozayel, M.K. / Bum-Erdene, K. / Gonzalez-Gutierrez, G. / Meroueh, S.O.
History
DepositionApr 4, 2024Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 9, 2025Provider: repository / Type: Initial release
Revision 1.1Jun 11, 2025Group: Database references / Category: citation / citation_author
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation_author.identifier_ORCID / _citation_author.name

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Isoform 2B of GTPase KRas
B: Isoform 2B of GTPase KRas
C: Isoform 2B of GTPase KRas
D: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)80,11416
Polymers77,0554
Non-polymers3,05912
Water13,926773
1
A: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0214
Polymers19,2561
Non-polymers7653
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0374
Polymers19,2721
Non-polymers7653
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0374
Polymers19,2721
Non-polymers7653
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,0214
Polymers19,2561
Non-polymers7653
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)35.925, 83.827, 104.788
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

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Isoform 2B of GTPase ... , 3 types, 4 molecules ADBC

#1: Protein Isoform 2B of GTPase KRas / K-Ras 2 / Ki-Ras / c-K-ras / c-Ki-ras


Mass: 19255.693 Da / Num. of mol.: 2 / Mutation: C118S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KRAS, KRAS2, RASK2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P01116, small monomeric GTPase
#2: Protein Isoform 2B of GTPase KRas / K-Ras 2 / Ki-Ras / c-K-ras / c-Ki-ras


Mass: 19271.693 Da / Num. of mol.: 1 / Mutation: C118S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KRAS, KRAS2, RASK2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P01116, small monomeric GTPase
#3: Protein Isoform 2B of GTPase KRas / K-Ras 2 / Ki-Ras / c-K-ras / c-Ki-ras


Mass: 19271.693 Da / Num. of mol.: 1 / Mutation: C118S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KRAS, KRAS2, RASK2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P01116, small monomeric GTPase

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Non-polymers , 4 types, 785 molecules

#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-A1AK8 / 3-(dioxo-lambda~6~-sulfanyl)-N-phenylbenzene-1-sulfonamide


Mass: 297.350 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C12H11NO4S2 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-GDP / GUANOSINE-5'-DIPHOSPHATE


Type: RNA linking / Mass: 443.201 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C10H15N5O11P2 / Comment: GDP, energy-carrying molecule*YM
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 773 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.06 Å3/Da / Density % sol: 40.33 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: Ammonium chloride 0.2 M and PEG 3350 20%

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 4.2.2 / Wavelength: 1.0722 Å
DetectorType: RDI CMOS_8M / Detector: CMOS / Date: Oct 21, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0722 Å / Relative weight: 1
ReflectionResolution: 1.49→44.43 Å / Num. obs: 100461 / % possible obs: 99.6 % / Redundancy: 3.5 % / Biso Wilson estimate: 16.16 Å2 / CC1/2: 0.998 / Rpim(I) all: 0.044 / Rrim(I) all: 0.083 / Rsym value: 0.07 / Net I/σ(I): 10.3
Reflection shellResolution: 1.49→1.52 Å / Redundancy: 3 % / Mean I/σ(I) obs: 1 / Num. unique obs: 4856 / CC1/2: 0.587 / Rpim(I) all: 0.538 / Rrim(I) all: 0.954 / Rsym value: 0.78 / % possible all: 97

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.49→44.43 Å / SU ML: 0.1518 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 25.16
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2696 4764 4.92 %
Rwork0.2375 92084 -
obs0.239 96848 96.03 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 22.16 Å2
Refinement stepCycle: LAST / Resolution: 1.49→44.43 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5424 0 80 773 6277
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00835620
X-RAY DIFFRACTIONf_angle_d0.98267617
X-RAY DIFFRACTIONf_chiral_restr0.0697836
X-RAY DIFFRACTIONf_plane_restr0.0103968
X-RAY DIFFRACTIONf_dihedral_angle_d13.3813798
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.49-1.510.32821860.30822977X-RAY DIFFRACTION94.73
1.51-1.530.31091560.28263116X-RAY DIFFRACTION99
1.53-1.550.26321520.2643196X-RAY DIFFRACTION99.14
1.55-1.560.24991820.263182X-RAY DIFFRACTION99.53
1.56-1.590.29631790.25583123X-RAY DIFFRACTION99.64
1.59-1.610.28721540.24523170X-RAY DIFFRACTION99.73
1.61-1.630.25921830.24253228X-RAY DIFFRACTION99.88
1.63-1.650.24931390.24333165X-RAY DIFFRACTION99.58
1.65-1.680.26621760.23633135X-RAY DIFFRACTION99.76
1.68-1.710.24851530.23353242X-RAY DIFFRACTION99.94
1.71-1.740.2691450.23593164X-RAY DIFFRACTION99.97
1.74-1.770.27921610.22873198X-RAY DIFFRACTION99.97
1.77-1.80.24631650.23923206X-RAY DIFFRACTION100
1.8-1.840.29061760.253149X-RAY DIFFRACTION100
1.84-1.870.31341290.28352486X-RAY DIFFRACTION98.46
1.88-1.920.4859820.52641588X-RAY DIFFRACTION55.04
1.92-1.970.4431790.32282660X-RAY DIFFRACTION84.54
1.97-2.020.24841490.21653197X-RAY DIFFRACTION99.97
2.02-2.080.22861560.21173226X-RAY DIFFRACTION99.88
2.08-2.150.2251600.21713170X-RAY DIFFRACTION99.91
2.15-2.230.31451480.32152996X-RAY DIFFRACTION92.74
2.23-2.320.47281540.41332852X-RAY DIFFRACTION90.22
2.32-2.420.25571530.20583227X-RAY DIFFRACTION99.91
2.42-2.550.26031610.22253194X-RAY DIFFRACTION99.79
2.55-2.710.21871670.2133195X-RAY DIFFRACTION99.85
2.71-2.920.22671700.21733208X-RAY DIFFRACTION99.68
2.92-3.210.25141610.19253198X-RAY DIFFRACTION99.88
3.21-3.680.2241510.20173234X-RAY DIFFRACTION99.53
3.68-4.630.21311570.1683193X-RAY DIFFRACTION98.59
4.63-44.430.2261800.19283209X-RAY DIFFRACTION98.09
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.298325540521.072772639850.2416681850333.217552501561.754470240331.11463640072-0.08989061124860.06379039687330.300868806808-0.4012372154220.08280515537680.203883831358-0.285658707441-0.104574344973-0.0002795106643070.127938024870.004347681589060.007364696067190.1482447829970.01795140516760.0617385820709-8.65796264643-6.394686097199.65092591406
24.751352419540.191393820594-1.912278172390.937668617391-1.039033013931.84090907591-0.3980496773630.4039076979320.18989079495-0.3675718193050.2712840552660.1922910453660.30909678899-0.4431474938110.1584501051920.209239512158-0.0220056638519-0.01478258003310.257322701693-0.001282992195190.145205312502-11.352779971-16.00854079563.37828896386
34.21475601599-5.79486836804-2.297963951588.891039425022.508410973591.698257557740.2452818562790.2517489768610.066959576808-0.444822462796-0.3304354722550.116899539734-0.159049550511-0.09355897425560.0814614746540.123990791262-0.00440154062731-0.006207127679580.204704404522-0.03007906811410.139536463659-10.68825695681.245528959017.73565864829
40.7725080705570.504256560191-0.3766540625511.09434355133-0.2889792392390.70102635468-0.01249928104490.0499517980095-0.00544698851441-0.21143403925-0.0332441245373-0.131297003412-0.04976676042790.125025213890.04201164843450.1454813383014.71501120753E-50.005978681094070.1781877738610.009662615702170.1130216791461.33881516179-10.143170743711.21992229
54.507530396784.19841593407-0.2822086066417.30808066842-2.021389757472.39489214028-0.06087610341740.0381375886952-0.0508867161078-0.0487183238847-0.106849683389-0.4398379474910.01748514701190.3747535374340.1447676072520.0946453349120.00281836810105-0.01910216212030.2422964093620.02183257704110.1341070808863.25377387518-13.805327689320.1868491749
60.3505724042110.992654561916-0.5991256064793.12128189803-0.4847865939581.65439644119-0.016549500914-0.0932973229343-0.143329266561-0.0221488044141-0.0537052026045-0.219312924597-0.09250775421890.02733740291890.05732182859340.06662601595510.00111046944122-0.01783772020780.1370528916460.005388710003040.104571035558-7.50874274376-12.945360921121.8414461599
75.153028280281.04208992543.414408400191.695523042240.4347487993895.163353802460.0257911620277-0.169518667270.0749381284910.1540876538760.01176333216820.0835783979047-0.0572877613555-0.351019107153-0.04719009654690.09303573103080.01618842677620.02217278501550.1216417027890.001549268173850.0860313443843-10.7846619006-11.655779560924.6801037526
87.621290290115.00895888580.4594291433258.850162375361.604783687835.1405325739-0.0123141479763-0.1157993763930.2695307386680.3366356554820.233868345202-0.05061509223-0.1717610303090.453838471633-0.1540048561530.1075152331430.04126838164720.007456930372210.151816120243-0.0240431223080.118709124667-9.356241846531.453592086918.4402555268
92.02747269644-0.4196266942320.5936403379274.127459348720.9161142952560.843829500044-0.071298816734-0.0627273239574-0.172307377320.4734882232950.08961271185570.07081273021840.0758427989682-0.185424575163-0.01472476111680.145170064227-0.0160022751161-0.00416948103110.1803157429080.02286482982090.06505258384433.870540298528.2135796221743.587275334
103.54035065669-1.50033356053.027927523661.05512310963-1.056217285342.74792604128-0.481425080352-0.2546456532450.1139932617710.539918289160.2121055262660.0325051783129-0.314920608538-0.3257776499160.1922516101640.179457308614-0.0132800202425-0.04726360915030.218265787326-0.02834396733960.1415228622034.3797791073818.56488019949.0242493736
117.124188276883.841844317033.657304322654.594117089481.655035117844.458005867760.174988941794-0.559706315606-0.2792787204040.184182671911-0.02679280465290.6663879087870.0767009488491-0.528276213001-0.1124379865620.1471110073840.00332558225773-0.05419952624860.2132114090810.06118377141470.265459650427-0.1471102690591.5162001748345.7316303597
125.796888084110.9179480112413.752826927084.908950116582.668143289633.48652980975-0.05239152509520.260616597224-0.0983332857193-0.0777049812150.171533984872-0.2960427624610.1549349161970.369427091806-0.1228375645310.1540919100350.05611620717360.009353795937810.220711922742-0.0067165556550.096859858555418.43163651076.5592677856746.0843120802
131.73878101027-1.36040035853-0.242556967988.79207049413-2.775184036893.506154675390.08295798075030.2944569735980.118255721499-0.0775817560046-0.156381697928-0.391037618357-0.2167125447590.1902199366220.04068474103970.0914905870614-0.00618528304127-0.008477819407840.170849214371-0.00759391877640.08481007700910.763498518514.837443237633.5481354945
142.54652043661-2.448515510441.518700923036.223409841510.6574483022642.12283584924-0.176264709685-0.2946880898940.0106690082728-0.4888722576580.0220509535848-0.932011167063-0.2533939460380.6223309934250.1423186168310.04480641324920.03118510370330.01938234235770.3902064483650.002210890909670.29705105313719.02846783947.4030334645733.792943963
151.97742764953-0.106362835050.5755119001273.44951175555-0.6974047950422.572469501320.1308673193330.342947798342-0.0552500359623-0.541188938847-0.175789356934-0.14805205369-0.04738696900060.1973803349170.07610331721380.11174685481-0.02581628330570.0004420627521530.198497295532-0.0009733997142940.07510274405027.1950360777913.239653957431.1375413969
162.69517278722-2.19230400141-1.243445916574.915088820012.453191477335.121162872220.09668465935380.2961338460470.0480363021232-0.299592060733-0.0358671363277-0.0299789981056-0.211243348779-0.0420922132662-0.03706101272390.120384169038-0.0246831319865-0.01624052025340.194553351336-0.007239563061920.09799097894583.5380504034412.678010419128.2837062361
170.4907427440381.047345199881.257231873158.464550870131.957730030514.36732755193-0.004560694126870.0254109100194-0.1285131067570.0503578338941-0.001275261248260.1921883606850.201464262677-0.233376056626-0.04129573002530.0544176547349-0.0310919941283-0.01102605364990.1627814014840.005474661342280.1186306515540.8827664934441.2939619054335.0668685322
182.13665671718-1.03796836676-0.1935828014394.391189142981.814643989140.85079672228-0.0992949889118-0.0384217615561-0.2327031663530.3874565335040.1148148371750.2137392603250.17230720447-0.122808219447-0.005604950281120.118339198121-0.0051704155847-0.008580276473630.1577315564260.02062789803470.05188539068949.295485272847.33327613742.7511131124
194.829737817320.254817948321.651801344181.29007554029-0.9236409572451.73112963585-0.208815432062-0.440955979635-0.05913341948420.5274118565190.1423531125990.167026607917-0.205795573958-0.3996410166580.09621301893280.2131749731440.03178489432360.01446985725590.249788270188-0.008979934512610.1333224270786.6049151278256.933698615149.0133023065
203.793558254665.583828344882.219793187339.030727937772.580339349791.819101395880.122986352951-0.138132303487-0.04188320845950.338679328219-0.1855685877650.1253194917820.0812931525587-0.06286991580210.06244915968250.10958637480.008925695555970.01012316812110.197405234144-0.02214131779970.1329917450247.2681375260639.661327598544.6153939514
211.75893775997-0.475546723621.036009857030.8053862022080.1244500902521.45108335107-0.03227845964060.0404631539972-0.00237694185150.2087201260060.0188043720133-0.1400116335470.08015978486770.2661603134820.006183823699360.1431654391060.00362163026682-0.00956093039840.1855083744710.01353152651550.10649259560820.652154689649.619853757942.2067152597
223.45283570008-3.06566564468-0.9231351950355.207791184470.8281217405987.179298886180.1534159447820.1537999549510.611289072544-0.248386319796-0.111967733407-0.350131182546-0.4287472608130.366213154033-0.08551695238760.1130170314474.11820941212E-50.01225699695840.1273732680350.009590302184650.094732082203313.052329183462.932440413631.0386505309
234.10038881486-4.426930370291.392306054566.57955320797-2.792093868052.786822101630.0717910366899-0.215745329454-0.2508213639580.10221850935-0.209384925486-0.1189324448580.1495316749730.5322567010730.1624033905140.1336763414890.01685086555580.0222127368290.2665469536690.04264233639180.18420472244123.698309057251.214898603333.0004638121
240.4865442060310.1218883807431.064838939951.94637220723-0.6254576921742.7457524980.09952746384460.135619060990.127341074076-0.103519899098-0.117371182262-0.4898160252540.2087716518870.231055665806-0.01877819891630.1144766415240.02057416503740.02467667556040.1406059438990.007497643765080.14850708183917.024511048546.116980379130.9578756075
251.97999578841-0.0931159704272-0.7049800184273.00940385311-2.692062882725.07432228891-0.2166868262910.05307947011510.234839765631-0.007343775815240.167306052956-0.00724365438258-0.0483792844026-0.2684223146110.06123103369610.06927354329360.023428077063-0.01259751045630.151978161930.0004381126789360.149057989092.937933145762.8019561530.1380781632
264.83537360179-0.964225991049-3.109349266061.877241497730.4604527996275.08180261793-0.02888688335020.251030503837-0.0439386195668-0.1733967020340.01481081840170.08856219208170.0614014455304-0.3785119999640.004554893310590.103348742769-0.0189643022277-0.02016629302480.120965620107-0.0007477960453160.08203653792877.1841574478852.599456526227.7247984029
278.96434935678-5.09053725826-0.4378177928695.516930644561.942177248346.096557413610.095289532518-0.0227222509485-0.295915506723-0.1477277015330.08865000812440.03041847442190.2907767267810.329156066996-0.1437451399290.10758895045-0.0484337987629-0.01440654082350.1418388936730.003458173429880.134721800178.6303750944539.478546831833.9670548123
282.302971451720.1428037297-0.6946988269043.936609367431.148157431891.20046001101-0.03558616493370.07996690093590.165472951104-0.4529294173480.1042906597240.121798148429-0.100328631507-0.228468029478-0.0565346598440.1437887377360.005679085532350.0008034737357560.1741574641340.03351037063440.06577667848221.855826258232.75418564798.81922830703
293.31003827671.1786776658-2.796001153621.13160544771-0.7569453417222.53441611203-0.441867949085-0.0346540105509-0.234145415764-0.5629956462510.1046457048060.07574477397530.380165154617-0.2236707733960.2871024462860.180868597367-0.01162591493710.05742083467050.233254087167-0.02560567291570.15104492302522.322403264422.40887175823.3481839035
305.34405425457-1.57639981103-2.827740008693.660253460770.7575039734552.499858277740.02118852367010.0806866005030.1262210630660.01302588318180.1025568658280.130724128805-0.1772423623950.0242809788873-0.1333066075340.174973943455-0.02438011901230.02964651465330.1449430577530.0159080261620.068856475098326.585016744637.06402600596.53189951148
311.789427077710.4955294677830.2939322643063.93500973258-0.2804224533241.7999873380.0428161529902-0.246425942216-0.008541992395360.288074443823-0.0626567099873-0.4484993844020.06475013565410.2728421322330.03087567904980.09861728249210.01043261107930.003668778549190.19758934743-0.01802219603790.12138233482929.679301001928.798565752319.7092479435
322.590877770442.440345249021.445580594434.944204134332.633775885885.37428716520.202317166364-0.190483908209-0.02874308432870.459610090845-0.118577192282-0.001434817395220.422429566241-0.0657923419508-0.05026157605010.1300798710590.01889525461750.01560872495660.189790620041-0.00795631492820.11400318384121.367317551228.207709275424.1182087295
331.77342407053-1.2904606188-2.229828771588.330549264071.567497221035.326967891860.04090261710760.03659282776030.193953738590.07122272610120.0834108433580.135653515329-0.224321065084-0.172636296769-0.1136460996660.06291015926210.0252257570760.02031335858030.157078718471-0.003239469268470.113077304118.834270666739.650746088117.337536068
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 25 )AA1 - 251 - 25
22chain 'A' and (resid 26 through 37 )AA26 - 3726 - 37
33chain 'A' and (resid 38 through 57 )AA38 - 5738 - 57
44chain 'A' and (resid 58 through 86 )AA58 - 8658 - 86
55chain 'A' and (resid 87 through 104 )AA87 - 10487 - 104
66chain 'A' and (resid 105 through 126 )AA105 - 126105 - 126
77chain 'A' and (resid 127 through 151 )AA127 - 151127 - 151
88chain 'A' and (resid 152 through 167 )AA152 - 167152 - 167
99chain 'B' and (resid 1 through 25 )BD1 - 251 - 25
1010chain 'B' and (resid 26 through 37 )BD26 - 3726 - 37
1111chain 'B' and (resid 38 through 57 )BD38 - 5738 - 57
1212chain 'B' and (resid 58 through 74 )BD58 - 7458 - 74
1313chain 'B' and (resid 75 through 92 )BD75 - 9275 - 92
1414chain 'B' and (resid 93 through 104 )BD93 - 10493 - 104
1515chain 'B' and (resid 105 through 126 )BD105 - 126105 - 126
1616chain 'B' and (resid 127 through 151 )BD127 - 151127 - 151
1717chain 'B' and (resid 152 through 166 )BD152 - 166152 - 166
1818chain 'C' and (resid 1 through 25 )CG1 - 251 - 25
1919chain 'C' and (resid 26 through 37 )CG26 - 3726 - 37
2020chain 'C' and (resid 38 through 57 )CG38 - 5738 - 57
2121chain 'C' and (resid 58 through 83 )CG58 - 8358 - 83
2222chain 'C' and (resid 84 through 92 )CG84 - 9284 - 92
2323chain 'C' and (resid 93 through 104 )CG93 - 10493 - 104
2424chain 'C' and (resid 105 through 116 )CG105 - 116105 - 116
2525chain 'C' and (resid 117 through 126 )CG117 - 126117 - 126
2626chain 'C' and (resid 127 through 151 )CG127 - 151127 - 151
2727chain 'C' and (resid 152 through 167 )CG152 - 167152 - 167
2828chain 'D' and (resid 1 through 25 )DJ1 - 251 - 25
2929chain 'D' and (resid 26 through 37 )DJ26 - 3726 - 37
3030chain 'D' and (resid 38 through 74 )DJ38 - 7438 - 74
3131chain 'D' and (resid 75 through 126 )DJ75 - 12675 - 126
3232chain 'D' and (resid 127 through 151 )DJ127 - 151127 - 151
3333chain 'D' and (resid 152 through 166 )DJ152 - 166152 - 166

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