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- PDB-12ff: KRAS G12V in complex with GDP and a macrocyclic inhibitor (Compou... -

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Basic information

Entry
Database: PDB / ID: 12ff
TitleKRAS G12V in complex with GDP and a macrocyclic inhibitor (Compound 20).
ComponentsIsoform 2B of GTPase KRas
KeywordsHYDROLASE / KRAS / GTP / GDP / G12V
Function / homology
Function and homology information


response to mineralocorticoid / GMP binding / LRR domain binding / response to isolation stress / response to gravity / myoblast proliferation / cardiac muscle cell proliferation / Signaling by RAS GAP mutants / Signaling by RAS GTPase mutants / Activation of RAS in B cells ...response to mineralocorticoid / GMP binding / LRR domain binding / response to isolation stress / response to gravity / myoblast proliferation / cardiac muscle cell proliferation / 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 / SHC-related events triggered by IGF1R / Activated NTRK2 signals through FRS2 and FRS3 / Estrogen-stimulated signaling through PRKCZ / SHC-mediated cascade:FGFR3 / MET activates RAS signaling / positive regulation of Ras protein signal transduction / SHC-mediated cascade:FGFR2 / SHC-mediated cascade:FGFR4 / Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants / Signaling by PDGFRA extracellular domain mutants / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / Erythropoietin activates RAS / SHC-mediated cascade:FGFR1 / Signaling by FGFR4 in disease / Signaling by CSF3 (G-CSF) / FRS-mediated FGFR3 signaling / Signaling by FLT3 ITD and TKD mutants / FRS-mediated FGFR2 signaling / FRS-mediated FGFR4 signaling / p38MAPK events / Signaling by FGFR3 in disease / FRS-mediated FGFR1 signaling / Tie2 Signaling / Signaling by FGFR2 in disease / protein-membrane adaptor activity / Signaling by FLT3 fusion proteins / GRB2 events in EGFR signaling / SHC1 events in EGFR signaling / FLT3 Signaling / Signaling by FGFR1 in disease / EGFR Transactivation by Gastrin / NCAM signaling for neurite out-growth / CD209 (DC-SIGN) signaling / liver development / GRB2 events in ERBB2 signaling / Downstream signal transduction / response to glucocorticoid / Insulin receptor signalling cascade / SHC1 events in ERBB2 signaling / Constitutive Signaling by Overexpressed ERBB2 / Ras activation upon Ca2+ influx through NMDA receptor / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / VEGFR2 mediated cell proliferation / small monomeric GTPase / FCERI mediated MAPK activation / female pregnancy / Signaling by ERBB2 TMD/JMD mutants / Constitutive Signaling by EGFRvIII / Signaling by SCF-KIT / RAF activation / Signaling by high-kinase activity BRAF mutants / Signaling by ERBB2 ECD mutants / MAP2K and MAPK activation / Signaling by ERBB2 KD Mutants / cytokine-mediated signaling pathway / Signaling by RAF1 mutants / Signaling by CSF1 (M-CSF) in myeloid cells / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / MAPK cascade / Negative regulation of MAPK pathway / RAS processing / Regulation of RAS by GAPs / Signaling by BRAF and RAF1 fusions / positive regulation of cellular senescence / GDP binding / DAP12 signaling / Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants / cytoplasmic side of plasma membrane / RAF/MAP kinase cascade / G protein activity / Ca2+ pathway / Ras protein signal transduction / mitochondrial outer membrane / Golgi membrane / focal adhesion / positive regulation of gene expression / GTPase activity / positive regulation of cell population proliferation / endoplasmic reticulum membrane / GTP binding / protein-containing complex binding
Similarity search - Function
Small GTPase, Ras-type / Small GTPase Ras domain 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: 2.1 Å
AuthorsDiDonato, M. / Spraggon, G.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: J.Med.Chem. / Year: 2026
Title: Lead Optimization of Multimutant KRAS Switch-II Pocket Macrocyclic Inhibitors via Isosteric Replacement to Improve ADME and Oral Exposure
Authors: Phillips, D.P. / Alper, P.B. / Borkin, D. / Han, D. / Kochanek, S.E. / Gurjar, J. / Mathison, C.J.N. / Nelson, J.M. / Pei, W. / Nguyen, B.N. / Hoffman, T. / Okram, B. / Nguyen, T.N. / Jiang, ...Authors: Phillips, D.P. / Alper, P.B. / Borkin, D. / Han, D. / Kochanek, S.E. / Gurjar, J. / Mathison, C.J.N. / Nelson, J.M. / Pei, W. / Nguyen, B.N. / Hoffman, T. / Okram, B. / Nguyen, T.N. / Jiang, S. / Masick, B.T. / Wang, Z. / Cho, C.Y. / Yin, H. / Chen, Y. / Juarez, J. / Jia, Y. / Zhou, V. / Liu, G. / Wright, C. / Nguyen, T. / Knee, D.A. / Liu, Q. / Liu, J. / Li, J. / Virata, C. / de Oliveira, C. / DiDonato, M. / Bursulaya, B. / Vidal-Biggart, A. / Jones, D.H. / Witmer, D. / Chu, C. / Jin, H. / Herath, A. / Richmond, W. / Groessl, T. / Shapiro, M. / Effenberger, K. / Arroyo, K. / Bretz, A. / Honda, A. / Gordon, W.P. / Molteni, V. / Haling, J.R.
History
DepositionApr 1, 2026Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 9, 2026Provider: repository / Type: Initial release

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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)82,42122
Polymers77,7844
Non-polymers4,63718
Water6,035335
1
A: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,6256
Polymers19,4461
Non-polymers1,1795
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,6256
Polymers19,4461
Non-polymers1,1795
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,5855
Polymers19,4461
Non-polymers1,1394
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Isoform 2B of GTPase KRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,5855
Polymers19,4461
Non-polymers1,1394
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)33.418, 40.037, 122.427
Angle α, β, γ (deg.)95.725, 94.661, 102.434
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails (eV)
d_1ens_1(chain "A" and (resid 1 through 63 or resid 65...
d_2ens_1(chain "B" and (resid 1 through 63 or resid 65...
d_3ens_1(chain "C" and (resid 1 through 63 or resid 65...
d_4ens_1(chain "D" and (resid 1 through 63 or resid 65...

NCS domain segments:

Ens-ID: ens_1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11METMETGLUGLUAA1 - 633 - 65
d_12SERSERMETMETAA65 - 6767 - 69
d_13ASPASPTYRTYRAA69 - 9671 - 98
d_14GLUGLULYSLYSAA98 - 117100 - 119
d_15ASPASPTHRTHRAA119 - 158121 - 160
d_16VALVALGDPGDPAA - G160 - 203162
d_17MGMGMGMGAE201
d_18A1DB0A1DB0A1DB0A1DB0AF202
d_21METMETGLUGLUBB1 - 633 - 65
d_22SERSERMETMETBB65 - 6767 - 69
d_23ASPASPTYRTYRBB69 - 9671 - 98
d_24GLUGLULYSLYSBB98 - 117100 - 119
d_25ASPASPTHRTHRBB119 - 158121 - 160
d_26VALVALGDPGDPBB - L160 - 203162
d_27MGMGMGMGBJ201
d_28A1DB0A1DB0A1DB0A1DB0BK202
d_31METMETGLUGLUCC1 - 633 - 65
d_32SERSERMETMETCC65 - 6767 - 69
d_33ASPASPTYRTYRCC69 - 9671 - 98
d_34GLUGLULYSLYSCC98 - 117100 - 119
d_35ASPASPTHRTHRCC119 - 158121 - 160
d_36VALVALGDPGDPCC - Q160 - 203162
d_37MGMGMGMGCO201
d_38A1DB0A1DB0A1DB0A1DB0CP202
d_41METMETGLUGLUDD1 - 633 - 65
d_42SERSERMETMETDD65 - 6767 - 69
d_43ASPASPTYRTYRDD69 - 9671 - 98
d_44GLUGLULYSLYSDD98 - 117100 - 119
d_45ASPASPTHRTHRDD119 - 158121 - 160
d_46VALVALGDPGDPDD - U160 - 203162
d_47MGMGMGMGDS201
d_48A1DB0A1DB0A1DB0A1DB0DT202

NCS oper:
IDCodeMatrixVector
1given(0.999997850941, 9.65946384825E-5, -0.00207093755585), (-9.70174882448E-5, 0.999999974469, -0.000204083281527), (0.00207091778963, 0.0002042837601, 0.999997834781)-9.28403500068, 12.2009794732, 60.5592565009
2given(-0.999995692935, 0.00292836649591, -0.000196931522404), (0.00179087426737, 0.661964040779, 0.749533455881), (0.00232527024609, 0.749529874911, -0.661966433993)-24.6474235211, 25.2987685791, 30.1799167904
3given(-0.999993071168, 0.00366989856669, -0.000624067129156), (0.00196185901495, 0.662026456244, 0.749477899836), (0.00316365682034, 0.749471482498, -0.662029068998)-15.3749156675, 13.1042724505, -30.3862081427

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Components

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Protein , 1 types, 4 molecules ABCD

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


Mass: 19445.889 Da / Num. of mol.: 4 / Mutation: G12V
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 , 5 types, 353 molecules

#2: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#3: Chemical
ChemComp-A1DB0 / (5S,9R,21bP)-25-fluoro-3-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}-9-methyl-7,8,9,10,14,15,16,19-octahydro-13H-5,9-methano-22,1-(metheno)pyrimido[4',5':9,10][1,3,8]oxadiazacyclononadecino[14,15-e]indazol-11(6H)-one


Mass: 631.715 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C34H39F2N7O3 / Feature type: SUBJECT OF INVESTIGATION
#4: 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
#5: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 335 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationN

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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: 2.03 Å3/Da / Density % sol: 39.55 %
Crystal growTemperature: 294 K / Method: vapor diffusion, sitting drop / pH: 8.5 / Details: 25% PEG 4K, 0.2 M CaCl2, 0.1 M Tris pH 8.5

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.97648 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Apr 11, 2024
RadiationMonochromator: Single crystal, cylindrically bent, Si(220) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97648 Å / Relative weight: 1
ReflectionResolution: 1.671→60.567 Å / Num. obs: 53921 / % possible obs: 76 % / Redundancy: 1.9 % / Biso Wilson estimate: 17.08 Å2 / CC1/2: 0.992 / Rmerge(I) obs: 0.143 / Rpim(I) all: 0.143 / Rrim(I) all: 0.202 / Net I/σ(I): 2.9
Reflection shellResolution: 1.671→1.7 Å / Redundancy: 1.9 % / Rmerge(I) obs: 1.47 / Mean I/σ(I) obs: 0.4 / Num. unique obs: 847 / CC1/2: 0.462 / Rpim(I) all: 1.47 / Rrim(I) all: 2.079 / % possible all: 24

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Processing

Software
NameVersionClassification
PHENIX1.21_5207refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.1→38.33 Å / SU ML: 0.2758 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 41.1073
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2743 1520 4.63 %
Rwork0.241 31303 -
obs0.2425 32823 91.84 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 25.87 Å2
Refinement stepCycle: LAST / Resolution: 2.1→38.33 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5496 0 194 335 6025
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00295875
X-RAY DIFFRACTIONf_angle_d0.78798000
X-RAY DIFFRACTIONf_chiral_restr0.0448872
X-RAY DIFFRACTIONf_plane_restr0.0054998
X-RAY DIFFRACTIONf_dihedral_angle_d17.3682382
Refine LS restraints NCS
Ens-IDDom-IDAsym-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AAX-RAY DIFFRACTIONTorsion NCS0.424127623141
ens_1d_3AAX-RAY DIFFRACTIONTorsion NCS1.12464366921
ens_1d_4AAX-RAY DIFFRACTIONTorsion NCS1.10527118977
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.1-2.170.34811450.31452803X-RAY DIFFRACTION93.03
2.17-2.250.37161490.30142815X-RAY DIFFRACTION90.09
2.25-2.340.3211360.29622774X-RAY DIFFRACTION89.73
2.34-2.440.35691640.27882698X-RAY DIFFRACTION87.87
2.44-2.570.31551250.28522956X-RAY DIFFRACTION93.88
2.57-2.730.34621120.27862960X-RAY DIFFRACTION94.76
2.73-2.940.3381360.26092896X-RAY DIFFRACTION94.28
2.94-3.240.25441210.23452853X-RAY DIFFRACTION91.42
3.24-3.710.23991400.21542815X-RAY DIFFRACTION89.84
3.71-4.670.19171580.17222962X-RAY DIFFRACTION96.18
4.67-38.330.19961340.19232771X-RAY DIFFRACTION89.38
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)
10.533336944031-0.1250341927910.1158933646640.03823920095020.03045226981790.4825222955670.1224533938650.0388170366804-0.2778718204820.0188058708890.07477048589060.06651384386010.4486880905060.007565757509210.7148359688340.277518985330.3960188304440.3423852791-0.783177185778-0.811746241106-0.3997204230563.04488820403-4.71342774773.24450350585
20.311616301162-0.0277292132702-0.3736660428350.03097175966460.005989837409840.4710788912050.1257029161-0.2115898534750.06857724213710.128982480159-0.0477769144958-0.157903428473-0.09297959568610.1558163231310.103957267895-0.101063604477-0.266364614508-0.512393969282-0.140160144767-0.318027240772-0.13013293001612.25236904290.5486567975398.61077805471
30.126524830314-0.0445151232137-0.04131106233130.02608109352360.01729305387890.0375654797434-0.05422303023750.118378175412-0.1658262344820.1339659861620.0333837383487-0.0566877937830.0852455745055-0.03981499002570.09576749920420.176656018542-0.213446060884-0.0855203924314-0.0249761208121-0.3486330141310.100552123299-1.04762807505-11.81567640135.29244484958
40.00644952408937-0.013172886624-0.03228464480280.04100292503460.05297603538370.1466725819150.1140497974970.0225452090401-0.331148423306-0.1967000359530.0903636987487-0.02843668906050.1194886201020.07561429596130.05696764162360.150987479020.08949589362650.02709298302770.116524462569-0.1025688127070.46788038915412.0810862362-6.20416600765-10.8892213267
50.164442325714-0.07594054688580.03976265390270.0353518024264-0.01328859625840.0109227600816-0.1361040242950.3251349348240.129291654296-0.1644421611660.088397116384-0.0680432296867-0.08162340609450.0476532713962-0.00605128947438-0.412637676236-0.690774357558-0.341204285358-0.654753537868-0.3551790174010.224702190672.074549642683.5563708138-8.87988687885
60.2526289849640.102592546005-0.01465188699330.8287949010560.4160525902740.5335212588220.0645564199195-0.03529966935130.0596081990732-0.347467263961-0.1626853400890.222220938405-0.206038658445-0.0490854051227-0.02309435722330.1398092795380.1450349505230.0614379973586-0.941930513101-0.339340175366-0.277396699767-2.389329616826.81279996225-2.39360790342
70.410188569309-0.06809260267250.1074627185980.02911473085540.0451423119490.23681744937-0.062291848809-0.04983407281080.3543224199730.2408038068930.0500785561084-0.0671620825381-0.27192773644-0.1046366737690.07624352310190.2492470456480.6128210478930.112587188542-0.2169444510920.2399909476680.307247254087-9.2631071177910.2529906744-7.99824056625
80.0340416972451-0.01513521840740.01910850487070.143405373044-0.1268946201430.119702235276-0.186668893083-0.1035479576020.03809530952680.3169029026490.0902772833791-0.0529291185877-0.0318117691976-0.0142411557093-0.09057275317970.37915272430.4094371544090.177912526894-0.23109943166-0.1566741898960.0780743030553-4.492594693485.110875354525.23429477008
90.368050514791-0.00471825430559-0.1100715493570.02289283350990.03636103405350.626670267786-0.01730577687880.147081369944-0.338883764668-0.148815894552-0.0960532999030.2740977325770.219411901609-0.124990711215-0.1170058158720.06215910437860.529767783306-0.0598042864846-0.8513462984830.131826530490.270806616543-8.39715472435-6.91314606772-0.299420943718
100.042207065648-0.08508769871910.07432380297160.2600042594250.02668977822880.560988865664-0.0333345613286-0.0915848850193-0.2719440214930.109805712084-0.0623522134271-0.004293834352290.293022354103-0.06956373968070.0607802343313-0.827071010447-0.7914804345760.5772649693950.03699147603240.630094229338-0.0974695524662-6.222087339727.4058172647863.7954788226
110.4497018607770.427066446461-0.6702620980550.478199215814-0.6238992273491.044056391250.0970880620831-0.05391456934350.02818750252180.1824676319520.0666068357344-0.0220721522968-0.2279341095480.07737536731260.1327138514830.0766496870410.01756001905340.1560542213620.8055119570740.07992073258450.2091628767942.7687610287812.795808795369.1712875561
120.800434306929-0.01921304468310.1579916988290.1625722631480.05790651785020.501920734280.2772139963850.144174337943-0.6131769101810.1475136886680.1210356554290.03897407646330.08855992953620.2590570181760.0590022164150.289549794510.06232548893160.1730834652720.2912815287850.277668736923-0.584025099393-5.107239981218.7232301490655.1325406685
130.3593229518110.05316987391990.2272731400980.43808192360.4945017340740.803277527325-0.18610617340.1959749362260.368705272521-0.389259108264-0.1194654517810.142446341225-0.430096308524-0.1351370394920.02127495268380.2802578523720.0191133187281-0.08340506174940.418437967407-0.04851290689910.406917363083-11.627146326719.054761831858.1653631798
141.016600659540.3717788382330.3644522286640.1478117333110.1323671358290.735091299285-0.155270562079-0.5066409596450.1996853061650.194927948281-0.2317083030940.03137080389730.0880023081143-0.211768666651-0.1492789806250.0381159936593-0.0552750202484-0.05415512575860.3563385175180.04194138351130.196096135432-16.756729735913.425578371659.9691330963
150.7326710934330.2653236050670.01760166490.139729568686-0.09722580929130.253195585018-0.2420077248050.253167264524-0.363531668105-0.2369660443230.0480250048001-0.08570786224420.3685459402710.0555316603769-0.533075263954-0.07629750786340.206643149530.430314023551-0.580928002658-0.412064235382-0.320240210902-27.798659243124.649051250624.5739856098
160.118879259724-0.0204763908926-0.3613955088150.159993724670.06154391470961.189098043690.00954192804165-0.189309882271-0.06916570799870.03347116660170.02829168108940.115714450565-0.247324420113-0.07987617475810.1316574944150.242691614161-0.000122060875845-0.1214438058040.6157327336320.0375759193279-0.279503902624-36.881136061432.080295230524.9038494891
170.2750986311620.226240148228-0.02483525498850.803325936174-0.1681301771970.04049141420710.23694280013-0.00646583126962-0.306017263611-0.4173468357390.208027821742-0.293979712785-0.0897454012999-0.0768559213187-0.06828396584670.03063769984310.135403310107-0.358484006210.5978826834370.668455532287-0.326673951669-29.578284334317.526542630224.7569124233
181.02434315220.06055897578880.1297690983470.0779362692884-0.009145047945880.02826759547990.137495179089-0.39415851507-0.5544651123460.171962637341-0.018812705117-0.0701777785615-0.1603621049040.07686303919260.04967798524010.168730967656-0.1331112996810.07470291975220.3015084639310.02817666121360.0514633951495-26.942177367121.706760031238.9179550695
190.148327669952-0.07444222548330.04375857271880.0468119366376-0.08158371162940.22585504165-0.121370155232-0.008523798925770.1524315792390.434392430033-0.01723861328540.06524477277590.392284624452-0.0806322614596-0.05426579369170.2822414244020.08499545058610.123702443912-0.502798044227-0.607053898798-0.269268605943-22.561839660226.56120636836.4602717872
200.4860978905470.07379776044630.08740656915731.002361005140.05895842303610.014582365911-0.00662834661598-0.2389697964790.4102805923930.1382166538710.00119453458736-0.0492676093002-0.3496288743410.04243326867210.3910424548290.0391555769401-0.402489054749-0.304610545291-0.16108900853-0.483028381368-0.280266916125-15.497688130426.237340598343.2283367713
211.222912678920.08205771878761.159394174140.5716635057260.04835102215991.94905224163-0.2779775001120.06006868186410.291457330114-0.16496662738-0.04390521444750.215693446327-0.3775027763590.00370553806332-0.329220149280.0820932892095-0.183861932113-0.0904847656332-0.537203617339-0.507832601218-0.197116244142-20.204651477932.822919725330.4566259539
220.3230942227740.211019508798-0.2001224875860.342847433786-0.3517948079240.543036737183-0.0499671417784-0.00813285842764-0.0841982383716-0.171685738969-0.307270689348-0.1121762658610.3859249945080.0230392500485-0.0392006301801-0.005500735008030.122399810913-0.514346694640.5576713146550.308123986649-0.376003429027-16.096205388920.314049704225.1835621275
230.0844149407376-0.113215156256-0.003463505541220.3891753136030.1012869635260.168644104810.000320689460410.16451185163-0.0709028440389-0.232923191632-0.01728306031910.127633755330.1231984564010.066086568893-0.732523423894-0.01913615550020.175235727541-0.5542042216470.6333595847350.339387272469-0.540095322029-18.49892032812.4776743629-35.9698074368
240.5185868411990.428494924353-0.5532833455970.504061533162-0.462593293040.729819951887-0.0147420947976-0.03042823349130.1044112176210.06815841114920.02184397407380.329640227586-0.146549514157-0.0331908280824-0.03710257045070.0824424876037-0.108420975533-0.0217073414958-0.2982195061410.4988852582240.269474301552-27.605614875619.9050624048-35.6333538186
250.256127706853-0.100984879747-0.1047672326560.07091890443310.1341818006770.184497767186-0.04279083127230.0484211491173-0.394913304907-0.053613586320.2939014572630.07223591335390.0702648152060.0559021278580.2393429405140.1042959239680.2620085895790.26806199099-0.826674468529-1.07460300093-0.812076329466-20.34446189555.34370921923-35.808528513
260.4059657523670.1052354244270.04348109599720.0625372416596-0.15677339150.739933280408-0.290029821083-0.231018899271-0.1737892268950.08725875156690.0106018647830.0377463641608-0.124468885203-0.0986988809218-0.218071480851-0.6136796677080.877063022165-0.299369010393-0.1445013478760.5352571275960.135808243374-17.66687211389.49045377712-21.6506601852
270.396137197409-0.104686131350.3207202395211.222656302640.2335017419530.331881984156-0.0865483028624-0.354884080892-0.04091299829030.401523746627-0.169628958772-0.146157160134-0.138581556404-0.0818494616365-0.3956188560.1560523905570.0504409458577-0.004908462240230.5265564250680.1689433866070.259033545043-10.884514495916.0637046747-24.1763696486
280.3431941500580.07119750462570.5360733186120.180985654972-0.1469349008641.351332568660.1429631324720.0989373237319-0.319142195607-0.08208709450410.102431799992-0.2363685686920.2857952969920.2258507978690.235667990824-0.441862864510.3739048703160.575235051408-0.306105046066-0.427832274253-0.206427967487-6.848782822168.12816307022-35.3875555701
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 74 )AA58 - 7458 - 74
55chain 'A' and (resid 75 through 104 )AA75 - 10475 - 104
66chain 'A' and (resid 105 through 126 )AA105 - 126105 - 126
77chain 'A' and (resid 127 through 137 )AA127 - 137127 - 137
88chain 'A' and (resid 138 through 151 )AA138 - 151138 - 151
99chain 'A' and (resid 152 through 168 )AA152 - 168152 - 168
1010chain 'B' and (resid 1 through 25 )BD1 - 251 - 25
1111chain 'B' and (resid 26 through 37 )BD26 - 3726 - 37
1212chain 'B' and (resid 38 through 104 )BD38 - 10438 - 104
1313chain 'B' and (resid 105 through 126 )BD105 - 126105 - 126
1414chain 'B' and (resid 127 through 168 )BD127 - 168127 - 168
1515chain 'C' and (resid 1 through 25 )CG1 - 251 - 25
1616chain 'C' and (resid 26 through 37 )CG26 - 3726 - 37
1717chain 'C' and (resid 38 through 74 )CG38 - 7438 - 74
1818chain 'C' and (resid 75 through 103 )CG75 - 10375 - 103
1919chain 'C' and (resid 104 through 126 )CG104 - 126104 - 126
2020chain 'C' and (resid 127 through 137 )CG127 - 137127 - 137
2121chain 'C' and (resid 138 through 151 )CG138 - 151138 - 151
2222chain 'C' and (resid 152 through 168 )CG152 - 168152 - 168
2323chain 'D' and (resid 1 through 25 )DJ1 - 251 - 25
2424chain 'D' and (resid 26 through 37 )DJ26 - 3726 - 37
2525chain 'D' and (resid 38 through 74 )DJ38 - 7438 - 74
2626chain 'D' and (resid 75 through 103 )DJ75 - 10375 - 103
2727chain 'D' and (resid 104 through 151 )DJ104 - 151104 - 151
2828chain 'D' and (resid 152 through 168 )DJ152 - 168152 - 168

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