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- PDB-5vbz: Crystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras... -

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Basic information

Entry
Database: PDB / ID: 5vbz
TitleCrystal Structure of Small Molecule Disulfide 2C07 Bound to H-Ras M72C GppNHp
ComponentsGTPase HRasHRAS
KeywordsHYDROLASE / GTPase / Inhibitor / GDP
Function / homology
Function and homology information


GTPase complex / oncogene-induced cell senescence / positive regulation of ruffle assembly / regulation of neurotransmitter receptor localization to postsynaptic specialization membrane / negative regulation of GTPase activity / positive regulation of miRNA metabolic process / T-helper 1 type immune response / positive regulation of wound healing / defense response to protozoan / Signaling by RAS GAP mutants ...GTPase complex / oncogene-induced cell senescence / positive regulation of ruffle assembly / regulation of neurotransmitter receptor localization to postsynaptic specialization membrane / negative regulation of GTPase activity / positive regulation of miRNA metabolic process / T-helper 1 type immune response / positive regulation of wound healing / defense response to protozoan / 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 / positive regulation of protein targeting to membrane / 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 / adipose tissue development / Estrogen-stimulated signaling through PRKCZ / SHC-mediated cascade:FGFR3 / MET activates RAS signaling / positive regulation of phospholipase C activity / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / 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 / protein-membrane adaptor activity / Signaling by FGFR4 in disease / SHC-mediated cascade:FGFR1 / Erythropoietin activates RAS / FRS-mediated FGFR3 signaling / Signaling by FLT3 ITD and TKD mutants / FRS-mediated FGFR2 signaling / FRS-mediated FGFR4 signaling / Signaling by FGFR3 in disease / p38MAPK events / FRS-mediated FGFR1 signaling / Tie2 Signaling / Signaling by FGFR2 in disease / GRB2 events in EGFR signaling / EPHB-mediated forward signaling / SHC1 events in EGFR signaling / myelination / EGFR Transactivation by Gastrin / Signaling by FLT3 fusion proteins / Ras activation upon Ca2+ influx through NMDA receptor / FLT3 Signaling / Signaling by FGFR1 in disease / GRB2 events in ERBB2 signaling / NCAM signaling for neurite out-growth / CD209 (DC-SIGN) signaling / SHC1 events in ERBB2 signaling / Downstream signal transduction / Insulin receptor signalling cascade / Constitutive Signaling by Overexpressed ERBB2 / intrinsic apoptotic signaling pathway / small monomeric GTPase / G protein activity / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / VEGFR2 mediated cell proliferation / positive regulation of epithelial cell proliferation / regulation of actin cytoskeleton organization / FCERI mediated MAPK activation / regulation of long-term neuronal synaptic plasticity / animal organ morphogenesis / positive regulation of JNK cascade / Signaling by ERBB2 TMD/JMD mutants / RAF activation / Signaling by high-kinase activity BRAF mutants / cellular response to gamma radiation / Constitutive Signaling by EGFRvIII / positive regulation of MAP kinase activity / MAP2K and MAPK activation / Signaling by ERBB2 ECD mutants / Signaling by ERBB2 KD Mutants / Signaling by SCF-KIT / positive regulation of GTPase activity / endocytosis / Regulation of RAS by GAPs / Negative regulation of MAPK pathway / RAS processing / GDP binding / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / chemotaxis / positive regulation of fibroblast proliferation / MAPK cascade / cellular senescence / Signaling by BRAF and RAF1 fusions / positive regulation of type II interferon production / Constitutive Signaling by Ligand-Responsive EGFR Cancer Variants / DAP12 signaling
Similarity search - Function
Small GTPase, Ras-type / small GTPase Ras family profile. / 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 nucleotide triphosphate hydrolases / P-loop containing nucleoside triphosphate hydrolase ...Small GTPase, Ras-type / small GTPase Ras family profile. / 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 nucleotide triphosphate hydrolases / P-loop containing nucleoside triphosphate hydrolase / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-92V / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / GTPase HRas
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsGentile, D.R. / Jenkins, M.L. / Moss, S.M. / Burke, J.E. / Shokat, K.M.
CitationJournal: Cell Chem Biol / Year: 2017
Title: Ras Binder Induces a Modified Switch-II Pocket in GTP and GDP States.
Authors: Gentile, D.R. / Rathinaswamy, M.K. / Jenkins, M.L. / Moss, S.M. / Siempelkamp, B.D. / Renslo, A.R. / Burke, J.E. / Shokat, K.M.
History
DepositionMar 30, 2017Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 25, 2017Provider: repository / Type: Initial release
Revision 1.1Nov 1, 2017Group: Database references / Category: citation / citation_author
Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2Jan 3, 2018Group: Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.3Oct 4, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn_type.id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: GTPase HRas
B: GTPase HRas
C: GTPase HRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,75110
Polymers57,7523
Non-polymers1,9997
Water1,11762
1
A: GTPase HRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,7973
Polymers19,2511
Non-polymers5472
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: GTPase HRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,7973
Polymers19,2511
Non-polymers5472
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
3
C: GTPase HRas
hetero molecules


Theoretical massNumber of molelcules
Total (without water)20,1564
Polymers19,2511
Non-polymers9063
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)61.840, 75.440, 93.630
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein GTPase HRas / HRAS / H-Ras-1 / Ha-Ras / Transforming protein p21 / c-H-ras / p21ras


Mass: 19250.594 Da / Num. of mol.: 3 / Mutation: M72C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HRAS, HRAS1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: P01112
#2: Chemical ChemComp-GNP / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / 5'-Guanylyl imidodiphosphate


Mass: 522.196 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C10H17N6O13P3
Comment: GppNHp, GMPPNP, energy-carrying molecule analogue*YM
#3: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#4: Chemical ChemComp-92V / 1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide


Mass: 359.367 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C15H16F3N3O2S
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 62 / Source method: isolated from a natural source / Formula: H2O

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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: 1.93 Å3/Da / Density % sol: 36.31 % / Description: Plate-like
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.6 / Details: 32% PEG4000 .1 M Na Cacodylate (pH 6.6) .2 M CaCl2

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Mar 25, 2015
RadiationMonochromator: Double-crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.2→58.744 Å / Num. obs: 22134 / % possible obs: 97 % / Redundancy: 3.3 % / Biso Wilson estimate: 24.06 Å2 / Rmerge(I) obs: 0.15 / Rpim(I) all: 0.094 / Rrim(I) all: 0.178 / Net I/av σ(I): 4.3 / Net I/σ(I): 5.8
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsRpim(I) allRrim(I) allRsym value% possible all
2.2-2.323.30.654131690.4120.7770.65497
2.32-2.463.30.4821.50.30.570.48296.4
2.46-2.633.30.3532.10.2180.4170.35395.4
2.63-2.843.40.2782.70.1730.3290.27894.8
2.84-3.113.40.1863.90.1150.220.18696.2
3.11-3.483.40.1365.10.0850.1610.13697.8
3.48-4.023.30.1046.20.0660.1240.10498.8
4.02-4.923.30.0777.60.0480.0910.07799.4
4.92-6.963.50.0698.80.0410.0810.06999.7

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Processing

Software
NameVersionClassification
SCALA3.3.21data scaling
PHENIX1.11.1_2575refinement
PDB_EXTRACT3.22data extraction
iMOSFLMdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3K9L

3k9l


Resolution: 2.2→51.601 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 25.84
RfactorNum. reflection% reflection
Rfree0.253 1154 5.22 %
Rwork0.2103 --
obs0.2125 22087 96.53 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 136.68 Å2 / Biso mean: 35.5188 Å2 / Biso min: 8.49 Å2
Refinement stepCycle: final / Resolution: 2.2→51.601 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3825 0 175 62 4062
Biso mean--23.76 22.33 -
Num. residues----483
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0044005
X-RAY DIFFRACTIONf_angle_d0.5785432
X-RAY DIFFRACTIONf_chiral_restr0.043606
X-RAY DIFFRACTIONf_plane_restr0.003693
X-RAY DIFFRACTIONf_dihedral_angle_d16.1322368
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 8

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.2-2.30010.36371510.27882568271996
2.3001-2.42140.30031360.2562540267696
2.4214-2.57310.28271310.24742571270295
2.5731-2.77180.28031420.24432539268195
2.7718-3.05070.30611390.23852545268495
3.0507-3.4920.24141580.20092614277297
3.492-4.39920.20351420.16822712285499
4.3992-51.61520.21951550.18482844299999
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)
18.36373.1312-5.23847.87-8.98991.99580.01971.42810.2539-0.15830.3440.7252.1412-0.19340.49740.39070.07790.09660.5181-0.10040.2636-15.1968-14.7573-8.9272
24.9791-1.6102-0.38922.73430.74384.7453-0.17650.3714-0.5102-0.48070.25230.23410.6393-0.4227-0.00080.3181-0.0694-0.03010.1630.00990.1221-28.7992-12.0922.7589
32.58511.4913-2.44696.8663-3.37743.02890.2809-0.1274-0.0732-0.9489-0.94890.791.0158-1.42750.41740.3264-0.33960.00610.6588-0.07480.3995-38.0946-12.80082.9216
48.59335.194-6.75517.618-5.29428.28140.00490.30010.04390.19140.12610.46420.0679-0.41010.24820.3138-0.1603-0.0530.3545-0.03420.2231-24.2504-14.4202-6.3863
56.43923.2181-4.80677.84-4.40855.01580.6024-0.2763-0.62720.3137-0.7764-0.1609-0.71090.58150.27590.1835-0.0329-0.05670.1909-0.03440.28-21.9861-15.0749-3.6963
63.87312.9351.74682.25981.57281.90740.86191.0311-1.60950.9835-0.0148-0.65211.8923-0.64540.10210.73210.2347-0.09030.4196-0.13650.4732-14.4754-21.31942.6248
74.976-0.8197-1.69693.60463.5396.54580.1881-0.22760.0191-0.1724-0.20590.0830.2595-0.3190.08960.17330.0255-0.0280.15210.05830.1804-25.9663-8.402214.1564
87.4221-3.3083-1.72615.03815.26147.155-0.6241-1.136-0.92850.62840.44940.25151.39280.92920.44050.3197-0.0122-0.0410.27210.13610.315-21.4827-13.631218.4353
92.2083-3.369-2.83835.59594.20743.70210.5082-0.22680.15941.13530.6448-1.39850.38070.8523-0.02980.50390.29170.01090.45510.1010.4224-13.9081-16.706914.0202
106.5521.8545-5.94895.6993-4.55727.10590.3512-1.73580.67231.2953-0.5008-0.66630.11312.80370.29190.32940.25190.10551.00340.0060.6246-8.6819-18.157110.4184
113.39230.4327-1.67341.50110.81352.6004-0.2406-0.4704-0.0078-0.05610.3383-0.36530.25380.5533-0.11530.1090.0390.02280.25680.00590.1977-19.0338-7.99297.8972
126.01970.04473.1992.7782-1.49672.5425-0.2518-0.32710.77760.5509-0.05820.5525-0.1685-0.457-0.12690.156-0.02030.08020.3269-0.01210.2323-33.68080.263712.2442
135.98024.8564-5.90379.1256-4.0146.5942-0.1182-0.35252.13211.1690.72220.4857-0.74320.449-0.43680.3234-0.0387-0.00960.3597-0.01730.3787-22.1771.564517.999
144.8585-1.2396-1.04183.9235-1.23432.62290.1798-0.22620.47880.1136-0.1103-0.0428-0.0656-0.0960.02290.1441-0.02290.01350.22430.03480.1291-21.8331-2.62698.7868
153.0872-0.76281.61470.58740.29514.87210.97320.5936-0.0862-0.21680.3569-1.2693-0.99880.78340.73950.53720.03530.18350.25690.1679-0.0454-25.3073-1.27870.157
166.5050.3712-1.5987.6264-0.56457.76350.45920.65110.41-0.8073-0.3562-0.59990.76341.3394-0.11460.22960.07440.04040.32330.01870.1937-13.9022-6.9221-1.5238
177.3214-6.21594.45277.0584-3.65482.6874-0.36691.15440.81760.82540.1988-1.2325-0.2046-0.13060.58850.25620.06510.05620.6161-0.10850.4487-24.4873-0.4537-25.1767
183.5935-1.8415-2.20473.3970.38372.4582-0.13430.1264-0.26450.36370.08420.0144-0.19070.330.13960.186-0.0169-0.0510.189-0.0570.179-39.04935.4281-14.7858
193.55382.50080.86642.58790.24131.88641.10280.3389-1.50340.4943-0.46320.2148-0.2380.08970.10620.1475-0.04230.05260.2110.09010.5144-42.479212.8939-6.7792
209.4128-1.9111-2.21097.10342.46463.9513-0.6193-1.21440.5074-0.3430.2396-0.5058-1.76360.68980.42950.59-0.115-0.14710.6528-0.03680.6398-32.746412.7209-16.1792
218.1471-3.93181.12458.0928-1.03665.1196-0.82040.29140.14980.53950.8118-0.09610.10841.2023-0.12280.37650.0484-0.03950.6134-0.01110.2121-27.0977-1.3318-19.6163
228.41860.7174-4.49629.4507-7.28629.9258-0.08290.14530.84891.120.3029-0.153-1.53831.6358-0.09640.70650.06-0.02170.67350.00990.3888-40.086216.6886-26.9787
231.53042.6588-1.52857.1911-0.46523.501-1.5726-0.33371.06391.76341.3954-2.2265-0.58911.11790.70610.42130.2589-0.14280.862-0.02610.5449-35.060313.4931-28.9198
242.0507-1.2179-1.3273.70394.79846.2560.25251.28280.6598-0.80480.0885-0.7904-1.47851.27840.01070.2693-0.08560.04090.54660.12790.4985-32.75616.6289-31.3955
252.83340.1529-2.91851.80690.50153.68030.1305-0.39520.1888-0.0913-0.30980.1395-0.2683-0.35070.21520.14220.0010.02960.328-0.08320.1821-50.82943.6331-22.3582
266.7175-1.9549-4.81235.6090.84277.71250.25071.4120.2756-0.4697-0.3562-0.0093-0.0008-0.71890.11180.29580.0166-0.01060.4128-0.02570.2108-43.44344.4355-34.8
276.3325-2.7044-2.14545.84162.75812.1669-0.1405-0.14840.0380.2705-0.18490.390.4892-0.08630.56960.221-0.0528-0.0170.2143-0.01060.1764-48.778-0.6908-16.8095
286.2107-0.6966-4.87360.1561-0.05231.9844-0.0923-0.0316-0.31090.50010.2746-0.05312.1225-0.32590.47340.2587-0.05130.05080.3679-0.07620.3895-56.6654-5.5491-21.9552
295.3018-7.5278-0.93811.98780.92887.39990.171-0.7681-0.68880.01770.3660.26021.5478-0.48430.13250.36790.0255-0.06810.2489-0.09750.2596-49.6874-6.0064-31.3835
305.2438-0.67580.10636.50244.72085.5169-0.0296-0.0537-0.42120.46340.00790.08250.33790.35580.0960.21710.00710.02640.19140.00620.1611-45.673-3.9367-16.7898
319.18210.5307-7.44230.2192-0.45579.3154-1.2446-0.2207-1.27120.49320.17060.15621.33780.40690.17030.35560.1102-0.10630.2732-0.00710.2779-36.9872-5.5469-18.008
328.6988.6696-7.48949.7408-7.95936.6894-0.22890.1319-1.1256-1.1302-2.35430.03331.3362-0.5334-0.30170.61130.0306-0.20040.5248-0.14890.3779-31.9141-8.2313-31.0926
332.359-1.243-2.02452.15461.30425.111-0.1367-0.25590.1555-0.03090.1110.15050.3588-0.14960.02590.1250.0121-0.0080.1325-0.02730.1419-15.050415.9884-2.4582
343.69832.9322-1.45898.1781-5.85315.23040.57610.33570.7111-0.3005-0.61480.3015-0.4943-0.0742-0.32830.38330.05940.06380.31420.09980.4381-20.414423.0247-14.3525
355.14263.88255.33714.19934.3125.6607-0.7331.07210.7432-1.96050.96460.7607-1.13620.3643-0.27770.5669-0.09390.0070.4217-0.02640.2694-12.316224.4076-4.4276
364.78323.9193-1.54888.4156-1.42483.34670.27590.0915-0.1234-0.1262-0.4877-0.0695-0.2715-0.2528-0.03240.18140.02650.00580.1736-0.04110.2663-22.566413.78676.5793
379.37777.8754-6.96228.9712-6.62865.13750.1081-0.3133-0.22530.374-0.3487-0.2013-0.34960.08340.1480.15080.0050.02080.1971-0.04040.2307-16.58315.87714.8699
383.0722-4.50410.91177.5566-2.56272.19271.27251.2031-0.0155-0.82910.1152-0.65170.07780.1383-1.38560.60080.10280.14370.5249-0.01840.501-0.626226.626-4.754
392.09980.1503-3.13345.3097-2.68687.0688-0.05060.10990.5758-0.59060.0841-0.4405-0.75021.4476-0.16530.2681-0.0509-0.01780.3229-0.05070.2878-1.808622.36794.2235
403.96890.43483.25423.12570.94625.280.31110.0159-0.24380.33440.22520.12080.21860.13-0.49240.1036-0.03160.04440.1863-0.00580.2045-7.210112.31541.3761
414.6046-2.98180.25115.1707-0.88615.70020.15820.48840.2998-0.666-0.1916-0.2877-0.2030.5571-0.0040.1408-0.00650.03430.17790.00290.1574-3.75167.8861-15.1625
427.74940.33295.45325.65613.82727.20990.51780.5011-0.43190.22950.6054-1.1151.51510.9125-0.520.2652-0.0294-0.0020.2642-0.01280.19752.598610.0395-3.7641
433.92156.1840.60189.8445-0.13216.69930.5979-0.2606-0.62410.3419-0.5153-0.77870.21810.3457-0.14310.23750.0128-0.00280.2146-0.0180.20171.1088.72674.9499
442.2530.594-0.80614.0092-0.84471.89630.39620.5157-0.85410.03880.1930.6882-0.10970.41760.02490.10170.0214-0.03350.1799-0.06720.2117-13.52756.4145-13.5468
453.7608-1.87443.04111.502-3.11672.1070.2864-0.0457-0.8267-0.710.17210.32452.05950.1908-0.16990.42370.07230.02250.2248-0.07930.2934-6.2081-2.0166-13.2323
460.30230.74420.20312.6137-0.35653.37970.21230.03860.3751-0.2088-0.3507-0.07060.4225-0.27790.18970.09520.00840.03780.2209-0.00540.1806-12.9274.4531-7.8653
478.48570.93913.4623.86311.14272.79771.0714-0.1369-2.43690.38970.35410.44081.5741-0.32481.2919-0.426-0.25040.49660.38540.13430.0408-19.97216.1426-5.2777
486.80782.9107-3.13872.60141.58167.93840.0295-0.9535-0.93070.5510.11920.41131.10120.0489-0.05160.1412-0.06760.03240.14670.0530.4252-13.7755.50945.8101
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 1:5)A1 - 5
2X-RAY DIFFRACTION2(chain A and resid 6:25)A6 - 25
3X-RAY DIFFRACTION3(chain A and resid 26:35)A26 - 35
4X-RAY DIFFRACTION4(chain A and resid 36:48)A36 - 48
5X-RAY DIFFRACTION5(chain A and resid 49:60)A49 - 60
6X-RAY DIFFRACTION6(chain A and resid 72:77)A72 - 77
7X-RAY DIFFRACTION7(chain A and resid 78:90)A78 - 90
8X-RAY DIFFRACTION8(chain A and resid 91:96)A91 - 96
9X-RAY DIFFRACTION9(chain A and resid 97:101)A97 - 101
10X-RAY DIFFRACTION10(chain A and resid 102:108)A102 - 108
11X-RAY DIFFRACTION11(chain A and resid 109:116)A109 - 116
12X-RAY DIFFRACTION12(chain A and resid 117:123)A117 - 123
13X-RAY DIFFRACTION13(chain A and resid 124:132)A124 - 132
14X-RAY DIFFRACTION14(chain A and resid 133:149)A133 - 149
15X-RAY DIFFRACTION15(chain A and resid 150:155)A150 - 155
16X-RAY DIFFRACTION16(chain A and resid 156:166)A156 - 166
17X-RAY DIFFRACTION17(chain B and resid 1:5)B1 - 5
18X-RAY DIFFRACTION18(chain B and resid 6:28)B6 - 28
19X-RAY DIFFRACTION19(chain B and resid 29:34)B29 - 34
20X-RAY DIFFRACTION20(chain B and resid 35:40)B35 - 40
21X-RAY DIFFRACTION21(chain B and resid 41:57)B41 - 57
22X-RAY DIFFRACTION22(chain B and resid 58:67)B58 - 67
23X-RAY DIFFRACTION23(chain B and resid 68:71)B68 - 71
24X-RAY DIFFRACTION24(chain B and resid 72:77)B72 - 77
25X-RAY DIFFRACTION25(chain B and resid 78:91)B78 - 91
26X-RAY DIFFRACTION26(chain B and resid 92:110)B92 - 110
27X-RAY DIFFRACTION27(chain B and resid 111:122)B111 - 122
28X-RAY DIFFRACTION28(chain B and resid 123:132)B123 - 132
29X-RAY DIFFRACTION29(chain B and resid 133:138)B133 - 138
30X-RAY DIFFRACTION30(chain B and resid 139:148)B139 - 148
31X-RAY DIFFRACTION31(chain B and resid 149:161)B149 - 161
32X-RAY DIFFRACTION32(chain B and resid 162:166)B162 - 166
33X-RAY DIFFRACTION33(chain C and resid 1:26)C1 - 26
34X-RAY DIFFRACTION34(chain C and resid 27:34)C27 - 34
35X-RAY DIFFRACTION35(chain C and resid 35:40)C35 - 40
36X-RAY DIFFRACTION36(chain C and resid 41:47)C41 - 47
37X-RAY DIFFRACTION37(chain C and resid 48:58)C48 - 58
38X-RAY DIFFRACTION38(chain C and resid 59:66)C59 - 66
39X-RAY DIFFRACTION39(chain C and resid 67:73)C67 - 73
40X-RAY DIFFRACTION40(chain C and resid 74:81)C74 - 81
41X-RAY DIFFRACTION41(chain C and resid 82:93)C82 - 93
42X-RAY DIFFRACTION42(chain C and resid 94:100)C94 - 100
43X-RAY DIFFRACTION43(chain C and resid 101:111)C101 - 111
44X-RAY DIFFRACTION44(chain C and resid 112:121)C112 - 121
45X-RAY DIFFRACTION45(chain C and resid 122:135)C122 - 135
46X-RAY DIFFRACTION46(chain C and resid 136:149)C136 - 149
47X-RAY DIFFRACTION47(chain C and resid 150:155)C150 - 155
48X-RAY DIFFRACTION48(chain C and resid 156:166)C156 - 166

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