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- PDB-7mph: GRB2 SH2 Domain with Compound 7 -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 7mph
TitleGRB2 SH2 Domain with Compound 7
ComponentsGrowth factor receptor-bound protein 2
KeywordsPROTEIN BINDING / Inhibitor / Complex / growth factor receptor / Ras-MAPK signaling cascade
Function / homology
Function and homology information


guanyl-nucleotide exchange factor adaptor activity / Grb2-EGFR complex / branching involved in labyrinthine layer morphogenesis / STAT5 Activation / COP9 signalosome / neurotrophin TRKA receptor binding / Activated NTRK2 signals through PI3K / vesicle membrane / MET receptor recycling / transmembrane receptor protein tyrosine kinase adaptor activity ...guanyl-nucleotide exchange factor adaptor activity / Grb2-EGFR complex / branching involved in labyrinthine layer morphogenesis / STAT5 Activation / COP9 signalosome / neurotrophin TRKA receptor binding / Activated NTRK2 signals through PI3K / vesicle membrane / MET receptor recycling / transmembrane receptor protein tyrosine kinase adaptor activity / Signaling by cytosolic FGFR1 fusion mutants / Interleukin-15 signaling / MET activates PTPN11 / MET activates RAP1 and RAC1 / Costimulation by the CD28 family / CD28 dependent Vav1 pathway / MET activates PI3K/AKT signaling / Signal regulatory protein family interactions / Regulation of KIT signaling / epidermal growth factor receptor binding / positive regulation of actin filament polymerization / PI-3K cascade:FGFR3 / STAT5 activation downstream of FLT3 ITD mutants / PI-3K cascade:FGFR2 / PI-3K cascade:FGFR4 / PI-3K cascade:FGFR1 / endodermal cell differentiation / regulation of MAPK cascade / GRB2:SOS provides linkage to MAPK signaling for Integrins / RHOU GTPase cycle / PI3K events in ERBB2 signaling / SOS-mediated signalling / RET signaling / Activated NTRK3 signals through RAS / Activated NTRK2 signals through RAS / insulin receptor substrate binding / Interleukin-3, Interleukin-5 and GM-CSF signaling / PI3K Cascade / SHC1 events in ERBB4 signaling / Signalling to RAS / RHO GTPases Activate WASPs and WAVEs / fibroblast growth factor receptor signaling pathway / signal transduction in response to DNA damage / SHC-related events triggered by IGF1R / GAB1 signalosome / Activated NTRK2 signals through FRS2 and FRS3 / Role of LAT2/NTAL/LAB on calcium mobilization / Signal attenuation / Interleukin receptor SHC signaling / SHC-mediated cascade:FGFR3 / MET activates RAS signaling / Schwann cell development / Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants / Signaling by PDGFRA extracellular domain mutants / SHC-mediated cascade:FGFR2 / SHC-mediated cascade:FGFR4 / Signaling by FGFR4 in disease / SHC-mediated cascade:FGFR1 / Erythropoietin activates RAS / FRS-mediated FGFR3 signaling / Signaling by CSF3 (G-CSF) / Signaling by FLT3 ITD and TKD mutants / FRS-mediated FGFR2 signaling / FRS-mediated FGFR4 signaling / Signaling by FGFR3 in disease / Tie2 Signaling / FRS-mediated FGFR1 signaling / Signaling by FGFR2 in disease / GRB2 events in EGFR signaling / SHC1 events in EGFR signaling / EGFR Transactivation by Gastrin / Signaling by FLT3 fusion proteins / FLT3 Signaling / myelination / Signaling by FGFR1 in disease / GRB2 events in ERBB2 signaling / ephrin receptor binding / NCAM signaling for neurite out-growth / phosphotyrosine residue binding / SHC1 events in ERBB2 signaling / Downstream signal transduction / Constitutive Signaling by Overexpressed ERBB2 / FCERI mediated Ca+2 mobilization / Insulin receptor signalling cascade / insulin-like growth factor receptor signaling pathway / InlB-mediated entry of Listeria monocytogenes into host cell / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / Antigen activates B Cell Receptor (BCR) leading to generation of second messengers / cellular response to ionizing radiation / Regulation of signaling by CBL / Negative regulation of FGFR3 signaling / FCERI mediated MAPK activation / Negative regulation of FGFR2 signaling / Negative regulation of FGFR4 signaling / FCGR3A-mediated phagocytosis / EGFR downregulation / Negative regulation of FGFR1 signaling / Signaling by ERBB2 TMD/JMD mutants / B cell receptor signaling pathway / Spry regulation of FGF signaling
Similarity search - Function
GRB2, N-terminal SH3 domain / GRB2, C-terminal SH3 domain / Grb2-like / SH3 domain / SH2 domain / Src homology 2 (SH2) domain profile. / Src homology 2 domains / SH2 domain / Src homology 3 domains / SH2 domain superfamily ...GRB2, N-terminal SH3 domain / GRB2, C-terminal SH3 domain / Grb2-like / SH3 domain / SH2 domain / Src homology 2 (SH2) domain profile. / Src homology 2 domains / SH2 domain / Src homology 3 domains / SH2 domain superfamily / SH3-like domain superfamily / Src homology 3 (SH3) domain profile. / SH3 domain
Similarity search - Domain/homology
Chem-ZLY / Growth factor receptor-bound protein 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsSun, L. / Schonbrunn, E.
CitationJournal: Bioorg.Med.Chem.Lett. / Year: 2021
Title: Synthesis and structural characterization of a monocarboxylic inhibitor for GRB2 SH2 domain.
Authors: Xiao, T. / Sun, L. / Zhang, M. / Li, Z. / Haura, E.B. / Schonbrunn, E. / Ji, H.
History
DepositionMay 4, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 22, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Growth factor receptor-bound protein 2
B: Growth factor receptor-bound protein 2
C: Growth factor receptor-bound protein 2
D: Growth factor receptor-bound protein 2
E: Growth factor receptor-bound protein 2
F: Growth factor receptor-bound protein 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)71,83136
Polymers66,0516
Non-polymers5,78030
Water2,000111
1
A: Growth factor receptor-bound protein 2
hetero molecules

F: Growth factor receptor-bound protein 2
hetero molecules

E: Growth factor receptor-bound protein 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,70616
Polymers33,0253
Non-polymers2,68113
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_545x,y-1,z1
crystal symmetry operation3_645-x+1,y-1/2,-z+1/21
Buried area6600 Å2
ΔGint-69 kcal/mol
Surface area13970 Å2
MethodPISA
2
C: Growth factor receptor-bound protein 2
D: Growth factor receptor-bound protein 2
hetero molecules

B: Growth factor receptor-bound protein 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,12520
Polymers33,0253
Non-polymers3,09917
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_455x-1,y,z1
Buried area7020 Å2
ΔGint-111 kcal/mol
Surface area14110 Å2
MethodPISA
Unit cell
Length a, b, c (Å)61.885, 87.102, 136.413
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 59 through 70 or (resid 71...
21(chain B and (resid 59 through 68 or (resid 69...
31(chain C and (resid 59 through 66 or (resid 67...
41(chain D and (resid 59 through 66 or (resid 67...
51(chain E and (resid 59 through 71 or (resid 72...
61(chain F and (resid 59 through 66 or (resid 67...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11PROPROALAALA(chain A and (resid 59 through 70 or (resid 71...AA59 - 702 - 13
12GLUGLUGLUGLU(chain A and (resid 59 through 70 or (resid 71...AA71 - 7214 - 15
13GLYGLYPHEPHE(chain A and (resid 59 through 70 or (resid 71...AA58 - 1471 - 90
14GLYGLYPHEPHE(chain A and (resid 59 through 70 or (resid 71...AA58 - 1471 - 90
15GLYGLYPHEPHE(chain A and (resid 59 through 70 or (resid 71...AA58 - 1471 - 90
16GLYGLYPHEPHE(chain A and (resid 59 through 70 or (resid 71...AA58 - 1471 - 90
21PROPROALAALA(chain B and (resid 59 through 68 or (resid 69...BB59 - 682 - 11
22LYSLYSGLUGLU(chain B and (resid 59 through 68 or (resid 69...BB69 - 7212 - 15
23GLYGLYILEILE(chain B and (resid 59 through 68 or (resid 69...BB58 - 1511 - 94
24GLYGLYILEILE(chain B and (resid 59 through 68 or (resid 69...BB58 - 1511 - 94
25GLYGLYILEILE(chain B and (resid 59 through 68 or (resid 69...BB58 - 1511 - 94
26GLYGLYILEILE(chain B and (resid 59 through 68 or (resid 69...BB58 - 1511 - 94
31PROPROPROPRO(chain C and (resid 59 through 66 or (resid 67...CC59 - 662 - 9
32ARGARGGLUGLU(chain C and (resid 59 through 66 or (resid 67...CC67 - 7210 - 15
33GLYGLYGLUGLU(chain C and (resid 59 through 66 or (resid 67...CC58 - 1521 - 95
34GLYGLYGLUGLU(chain C and (resid 59 through 66 or (resid 67...CC58 - 1521 - 95
35GLYGLYGLUGLU(chain C and (resid 59 through 66 or (resid 67...CC58 - 1521 - 95
36GLYGLYGLUGLU(chain C and (resid 59 through 66 or (resid 67...CC58 - 1521 - 95
41PROPROPROPRO(chain D and (resid 59 through 66 or (resid 67...DD59 - 662 - 9
42ARGARGGLUGLU(chain D and (resid 59 through 66 or (resid 67...DD67 - 7210 - 15
43GLYGLYGLUGLU(chain D and (resid 59 through 66 or (resid 67...DD58 - 1521 - 95
44GLYGLYGLUGLU(chain D and (resid 59 through 66 or (resid 67...DD58 - 1521 - 95
45GLYGLYGLUGLU(chain D and (resid 59 through 66 or (resid 67...DD58 - 1521 - 95
46GLYGLYGLUGLU(chain D and (resid 59 through 66 or (resid 67...DD58 - 1521 - 95
51PROPROGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE59 - 712 - 14
52GLUGLUGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE7215
53GLYGLYGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE58 - 1521 - 95
54GLYGLYGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE58 - 1521 - 95
55GLYGLYGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE58 - 1521 - 95
56GLYGLYGLUGLU(chain E and (resid 59 through 71 or (resid 72...EE58 - 1521 - 95
61PROPROPROPRO(chain F and (resid 59 through 66 or (resid 67...FF59 - 662 - 9
62ARGARGGLUGLU(chain F and (resid 59 through 66 or (resid 67...FF67 - 7210 - 15
63PROPROGLUGLU(chain F and (resid 59 through 66 or (resid 67...FF59 - 1522 - 95
64PROPROGLUGLU(chain F and (resid 59 through 66 or (resid 67...FF59 - 1522 - 95
65PROPROGLUGLU(chain F and (resid 59 through 66 or (resid 67...FF59 - 1522 - 95
66PROPROGLUGLU(chain F and (resid 59 through 66 or (resid 67...FF59 - 1522 - 95

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Components

#1: Protein
Growth factor receptor-bound protein 2 / Adapter protein GRB2 / Protein Ash / SH2/SH3 adapter GRB2


Mass: 11008.441 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: GRB2, ASH / Production host: Escherichia coli (E. coli) / References: UniProt: P62993
#2: Chemical
ChemComp-ZLY / (4-{(10R,11E,14S,18S)-18-(2-amino-2-oxoethyl)-14-[(naphthalen-1-yl)methyl]-8,17,20-trioxo-7,16,19-triazaspiro[5.14]icos-11-en-10-yl}phenyl)acetic acid


Mass: 652.779 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C38H44N4O6 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: C2H6O2
#4: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 111 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.78 Å3/Da / Density % sol: 55.81 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5.5
Details: 12.4mg/mL GRB2 SH2 domain, 0.1mM Bis-Tris pH 5.5, 2M Ammonium Sulphate

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Data collection

DiffractionMean temperature: 291 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Aug 9, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2→47.32 Å / Num. obs: 50672 / % possible obs: 100 % / Redundancy: 6.6 % / CC1/2: 0.999 / Rmerge(I) obs: 0.095 / Rpim(I) all: 0.04 / Rrim(I) all: 0.103 / Net I/σ(I): 9.8 / Num. measured all: 336368 / Scaling rejects: 101
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
2-2.056.73.2892498437020.4451.3663.5650.6100
8.94-47.325.90.03238886590.9990.0140.03540.799.5

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Processing

Software
NameVersionClassification
PHENIX1.18.2-3874_3874refinement
Aimless0.5.1data scaling
PDB_EXTRACT3.27data extraction
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1CJ1

1cj1


Resolution: 2→45.83 Å / SU ML: 0.37 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 36.24 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2773 1996 3.95 %
Rwork0.2313 48501 -
obs0.2331 50497 99.79 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 153.38 Å2 / Biso mean: 66.3428 Å2 / Biso min: 37.39 Å2
Refinement stepCycle: final / Resolution: 2→45.83 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4471 0 394 111 4976
Biso mean--60.52 55.15 -
Num. residues----563
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A2359X-RAY DIFFRACTION15.48TORSIONAL
12B2359X-RAY DIFFRACTION15.48TORSIONAL
13C2359X-RAY DIFFRACTION15.48TORSIONAL
14D2359X-RAY DIFFRACTION15.48TORSIONAL
15E2359X-RAY DIFFRACTION15.48TORSIONAL
16F2359X-RAY DIFFRACTION15.48TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 14

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2-2.050.4731400.44453405354599
2.05-2.110.42221390.407633933532100
2.11-2.170.39161400.369734263566100
2.17-2.240.42451420.333434103552100
2.24-2.320.32281400.303234113551100
2.32-2.410.3731410.29334283569100
2.41-2.520.31531430.287934403583100
2.52-2.650.3461410.275534323573100
2.65-2.820.31021430.279134743617100
2.82-3.040.32281420.264934503592100
3.04-3.340.28311420.241634893631100
3.34-3.830.26481450.208735073652100
3.83-4.820.21951460.170935413687100
4.82-45.830.23511520.199336953847100
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)
17.82291.4789-2.64988.3047-1.88235.640.18980.49060.46861.04630.24081.0533-1.4345-1.7262-0.40590.90830.30640.17671.0031-0.02720.54587.72713.555731.8412
27.7037-0.35730.38180.0157-0.02340.0167-0.3153-2.07571.8770.6993-0.10991.2377-0.5895-1.24160.33812.050.6490.56531.0159-0.30851.05694.439125.730730.3674
34.6853-0.596-0.67695.6150.04716.6470.1319-0.02130.21660.39250.14970.174-0.7429-0.0208-0.27940.72920.04310.05160.3676-0.02820.374215.526415.076721.8936
44.5041-1.27115.18033.1271-2.9427.1761-0.4804-0.88451.55310.2363-0.3031-0.1772-3.0122-1.03440.72891.21470.0824-0.06480.6072-0.05050.631411.583525.946918.4371
57.8376-3.3557.068.3443-5.62137.5571-0.348-0.8106-0.2034-0.19260.74120.4792-1.26410.1708-0.37070.7311-0.1021-0.03620.66640.00520.381433.51743.193518.6046
68.1882-5.42440.53696.73230.25296.8501-0.2048-0.3638-1.03750.3776-0.17881.04041.2635-1.4160.41680.9187-0.36520.05050.952-0.05690.789524.775135.546716.3843
76.2628-4.2326-5.21225.68354.26678.52280.10960.3709-0.9904-0.4570.17770.242-0.16130.2195-0.29390.5961-0.0796-0.08630.59350.02030.472738.013642.647312.2481
88.83860.5409-2.36247.3884-2.77464.4692-0.4787-1.3737-0.70860.10180.22120.66270.8833-0.87620.18210.476-0.22050.04170.93450.02430.499926.858339.02948.1096
99.5909-0.1398-0.24113.974-0.37222.9759-0.0807-0.56080.05220.15070.02890.0544-0.1353-0.57130.09160.4608-0.0476-0.0040.5505-0.01530.324935.118952.44742.8335
109.61946.36193.71384.33042.80376.32860.2669-0.84132.02240.4362-0.3651.3839-1.0696-0.61770.08550.480.09380.04650.8316-0.08730.612426.535653.54449.4873
119.7034-0.0311-1.78339.47530.95075.4560.31070.15160.4551-0.0665-0.69110.8010.9332-1.31950.26270.4304-0.0932-0.11741.1068-0.00830.700420.454445.47916.1611
122.45350.39281.73018.41247.40897.5737-0.0835-0.1357-0.21740.0077-0.32160.11590.5395-0.76130.26850.7036-0.0473-0.1110.43320.00090.4955-5.024844.884411.6355
139.2276-4.0133-4.98863.21333.39053.76160.21410.53360.438-0.59010.5283-1.5672-0.15010.9474-0.87970.7045-0.0233-0.00350.72310.0040.55484.280943.87622.2042
144.90065.34233.9548.99630.3998.2603-0.3331-0.3294-1.42080.4967-0.3721-2.1710.89331.27960.58930.63940.1785-0.11550.79360.09430.80085.629832.36455.8418
156.8814-3.6454-1.60145.69056.47759.32840.0568-0.34860.3818-0.1810.10910.1154-0.4772-0.33160.02640.4768-0.0626-0.06910.31240.00610.4085-10.162444.77271.8629
166.14081.22020.98411.9672-0.03433.0415-0.2828-0.1831-0.3656-0.05250.1928-0.230.5345-0.02090.0920.61420.0383-0.03680.3953-0.03230.4106-10.872434.1227-1.5853
172.5834-3.67021.19136.295-4.23667.12280.0744-0.7971-1.2440.71820.11450.3350.9649-0.6029-0.23720.88980.0227-0.06660.51610.06640.5158-11.944429.75716.43
185.79761.26714.29891.69181.48273.5266-0.29931.5506-2.802-0.53610.6833-0.06882.83740.9524-0.29390.93650.0729-0.12370.6918-0.12830.733-3.621824.5714-1.9182
194.6988-0.4746-0.45681.83883.60557.5845-0.2882-0.7774-0.3772.4510.2558-1.48961.06921.0305-0.14611.19980.1761-0.30930.56770.09640.7199-0.073931.00758.8421
207.41121.30163.33213.75412.9933.16860.6983-0.2321-0.76650.64740.0142-0.19370.49410.1081-0.67290.6091-0.0076-0.09970.43450.07170.48150.727248.154813.9025
213.7496-0.49890.46781.37970.34563.38870.1701-0.4815-0.49120.1957-0.04960.10840.3998-0.4121-0.11930.5996-0.12130.01770.4572-0.00020.4128-11.736652.018520.3339
228.5172-0.9875-1.60398.41150.05886.25880.1634-0.47740.80470.07280.1138-0.0787-0.69770.2767-0.28460.4344-0.03770.06740.4163-0.04430.3791-7.143560.588715.5217
239.08275.765-0.64058.77440.1857.73240.984-0.3445-1.9504-1.1378-0.20730.5683-0.13880.6919-0.65470.60390.2619-0.00580.42160.03110.623243.488433.078844.2112
248.82-2.7448-3.46988.2333-1.9742.61680.2999-0.1446-1.43760.18890.021.09651.10170.4306-0.15552.59520.4632-0.51590.0780.14530.699140.574224.284136.636
253.91772.4493-5.94689.4734-5.69249.9662-0.95250.6727-1.8157-1.1045-0.0350.4260.4637-2.35620.85361.4184-0.4-0.32630.89840.0761.100430.087226.68238.7569
269.0703-1.25723.21673.74692.60483.88440.310.98590.2791-1.21480.5093-1.12390.76281.2141-0.8080.8674-0.00550.11460.77230.12590.796244.646238.93634.7567
277.43685.67571.65745.972.71781.53320.597-0.0617-1.2776-1.97310.02640.29952.0884-1.0073-0.38831.5368-0.4273-0.44370.65380.11440.813434.371734.251431.8347
287.0049-5.3109-0.37934.58060.78176.87510.31160.21440.2804-0.85020.26940.4097-0.6498-1.1887-0.56130.6752-0.0178-0.07070.52490.1330.464635.282850.697834.5886
298.4965.91283.46165.0644.80637.560.3148-1.6956-0.14531.41650.44492.12250.872-1.4352-0.70.6301-0.06790.03350.73230.33990.871830.73844.008441.6622
305.8726-4.37050.50587.3039-2.45916.38850.7899-0.3866-2.34690.01010.10952.49331.2071-1.1197-0.76530.5799-0.2289-0.22120.72340.20151.229726.019636.086836.9339
317.00881.79892.22677.452-4.23144.00740.29610.0243-0.3271.9589-0.0373-0.3067-1.2095-0.7642-0.28440.76450.0191-0.02380.4809-0.16680.59619.86977.205825.1896
325.30162.2532.12593.7567-2.38874.73691.02870.6338-1.1083-0.19590.7371-0.49211.09390.5818-1.50620.71970.0257-0.01620.5584-0.10790.705619.837267.379316.4056
339.01225.1457-4.51848.083-4.03368.08740.29420.54470.1050.9291-0.1296-0.3169-0.47-0.0515-0.11860.3792-0.05610.01590.34010.0170.307812.412171.496618.979
341.5912.04162.29487.95213.53288.0898-0.43190.4222-0.1555-0.65590.4405-1.2737-0.98570.8130.04550.437700.05960.4073-0.00480.540615.523779.540914.1468
353.537-1.9556-1.08727.5080.86124.25360.0539-0.12310.09850.642-0.11980.4862-0.0972-0.50160.10570.4934-0.07640.04820.5007-0.02110.37045.342481.715814.609
369.0903-0.86985.099.913-3.67253.90840.330.14020.2086-0.04610.07180.43590.706-0.0976-0.46320.5918-0.1080.09530.5175-0.03750.50443.017170.469916.5853
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 58 through 75 )A58 - 75
2X-RAY DIFFRACTION2chain 'A' and (resid 76 through 82 )A76 - 82
3X-RAY DIFFRACTION3chain 'A' and (resid 83 through 137 )A83 - 137
4X-RAY DIFFRACTION4chain 'A' and (resid 138 through 148 )A138 - 148
5X-RAY DIFFRACTION5chain 'B' and (resid 58 through 66 )B58 - 66
6X-RAY DIFFRACTION6chain 'B' and (resid 67 through 82 )B67 - 82
7X-RAY DIFFRACTION7chain 'B' and (resid 83 through 94 )B83 - 94
8X-RAY DIFFRACTION8chain 'B' and (resid 95 through 109 )B95 - 109
9X-RAY DIFFRACTION9chain 'B' and (resid 110 through 127 )B110 - 127
10X-RAY DIFFRACTION10chain 'B' and (resid 128 through 137 )B128 - 137
11X-RAY DIFFRACTION11chain 'B' and (resid 138 through 151 )B138 - 151
12X-RAY DIFFRACTION12chain 'C' and (resid 58 through 66 )C58 - 66
13X-RAY DIFFRACTION13chain 'C' and (resid 67 through 75 )C67 - 75
14X-RAY DIFFRACTION14chain 'C' and (resid 76 through 82 )C76 - 82
15X-RAY DIFFRACTION15chain 'C' and (resid 83 through 94 )C83 - 94
16X-RAY DIFFRACTION16chain 'C' and (resid 95 through 127 )C95 - 127
17X-RAY DIFFRACTION17chain 'C' and (resid 128 through 136 )C128 - 136
18X-RAY DIFFRACTION18chain 'C' and (resid 137 through 146 )C137 - 146
19X-RAY DIFFRACTION19chain 'C' and (resid 147 through 152 )C147 - 152
20X-RAY DIFFRACTION20chain 'D' and (resid 58 through 82 )D58 - 82
21X-RAY DIFFRACTION21chain 'D' and (resid 83 through 127 )D83 - 127
22X-RAY DIFFRACTION22chain 'D' and (resid 128 through 152 )D128 - 152
23X-RAY DIFFRACTION23chain 'E' and (resid 58 through 67 )E58 - 67
24X-RAY DIFFRACTION24chain 'E' and (resid 68 through 73 )E68 - 73
25X-RAY DIFFRACTION25chain 'E' and (resid 74 through 82 )E74 - 82
26X-RAY DIFFRACTION26chain 'E' and (resid 83 through 94 )E83 - 94
27X-RAY DIFFRACTION27chain 'E' and (resid 95 through 110 )E95 - 110
28X-RAY DIFFRACTION28chain 'E' and (resid 111 through 127 )E111 - 127
29X-RAY DIFFRACTION29chain 'E' and (resid 128 through 136 )E128 - 136
30X-RAY DIFFRACTION30chain 'E' and (resid 137 through 152 )E137 - 152
31X-RAY DIFFRACTION31chain 'F' and (resid 59 through 66 )F59 - 66
32X-RAY DIFFRACTION32chain 'F' and (resid 67 through 76 )F67 - 76
33X-RAY DIFFRACTION33chain 'F' and (resid 77 through 87 )F77 - 87
34X-RAY DIFFRACTION34chain 'F' and (resid 88 through 101 )F88 - 101
35X-RAY DIFFRACTION35chain 'F' and (resid 102 through 137 )F102 - 137
36X-RAY DIFFRACTION36chain 'F' and (resid 138 through 152 )F138 - 152

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