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- PDB-4n4s: A Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimid... -

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Basic information

Entry
Database: PDB / ID: 4n4s
TitleA Double Mutant Rat Erk2 in Complex With a Pyrazolo[3,4-d]pyrimidine Inhibitor
ComponentsMitogen-activated protein kinase 1
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / serine/threonine kinase / MAP kinase / TRANSFERASE-TRANSFERASE INHIBITOR complex
Function / homology
Function and homology information


phospho-PLA2 pathway / RAF-independent MAPK1/3 activation / MAPK1 (ERK2) activation / Signaling by NODAL / Frs2-mediated activation / ERK/MAPK targets / ERKs are inactivated / Activation of the AP-1 family of transcription factors / RHO GTPases Activate WASPs and WAVEs / IFNG signaling activates MAPKs ...phospho-PLA2 pathway / RAF-independent MAPK1/3 activation / MAPK1 (ERK2) activation / Signaling by NODAL / Frs2-mediated activation / ERK/MAPK targets / ERKs are inactivated / Activation of the AP-1 family of transcription factors / RHO GTPases Activate WASPs and WAVEs / IFNG signaling activates MAPKs / Negative feedback regulation of MAPK pathway / Gastrin-CREB signalling pathway via PKC and MAPK / Estrogen-dependent nuclear events downstream of ESR-membrane signaling / Golgi Cisternae Pericentriolar Stack Reorganization / Regulation of actin dynamics for phagocytic cup formation / Estrogen-stimulated signaling through PRKCZ / Growth hormone receptor signaling / Spry regulation of FGF signaling / SMAD2/SMAD3:SMAD4 heterotrimer regulates transcription / Oxidative Stress Induced Senescence / Senescence-Associated Secretory Phenotype (SASP) / Oncogene Induced Senescence / Signaling by Activin / Downregulation of SMAD2/3:SMAD4 transcriptional activity / Signal attenuation / NCAM signaling for neurite out-growth / Negative regulation of FGFR1 signaling / Negative regulation of FGFR3 signaling / Negative regulation of FGFR4 signaling / Regulation of the apoptosome activity / Signal transduction by L1 / Negative regulation of FGFR2 signaling / RHO GTPases Activate NADPH Oxidases / Negative regulation of MAPK pathway / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / Interferon gamma signaling / FCERI mediated MAPK activation / Regulation of HSF1-mediated heat shock response / MAP2K and MAPK activation / Recycling pathway of L1 / neural crest cell development / diadenosine tetraphosphate biosynthetic process / cardiac neural crest cell development involved in heart development / caveolin-mediated endocytosis / cytosine metabolic process / response to epidermal growth factor / mitogen-activated protein kinase kinase kinase binding / positive regulation of macrophage proliferation / outer ear morphogenesis / Thrombin signalling through proteinase activated receptors (PARs) / regulation of cellular pH / RAF/MAP kinase cascade / regulation of Golgi inheritance / ERBB signaling pathway / labyrinthine layer blood vessel development / mammary gland epithelial cell proliferation / trachea formation / Neutrophil degranulation / regulation of early endosome to late endosome transport / regulation of stress-activated MAPK cascade / : / positive regulation of macrophage chemotaxis / ERBB2-ERBB3 signaling pathway / lung morphogenesis / response to exogenous dsRNA / regulation of cytoskeleton organization / face development / progesterone receptor signaling pathway / androgen receptor signaling pathway / pseudopodium / Bergmann glial cell differentiation / negative regulation of cell differentiation / positive regulation of telomere capping / thyroid gland development / decidualization / steroid hormone receptor signaling pathway / MAP kinase activity / regulation of ossification / phosphatase binding / mitogen-activated protein kinase / Schwann cell development / stress-activated MAPK cascade / positive regulation of cardiac muscle cell proliferation / lipopolysaccharide-mediated signaling pathway / sensory perception of pain / positive regulation of telomere maintenance via telomerase / cellular response to cadmium ion / ERK1 and ERK2 cascade / myelination / cellular response to amino acid starvation / dendrite cytoplasm / phosphotyrosine residue binding / RNA polymerase II CTD heptapeptide repeat kinase activity / insulin-like growth factor receptor signaling pathway / thymus development / positive regulation of peptidyl-threonine phosphorylation / caveola / positive regulation of translation / long-term synaptic potentiation / animal organ morphogenesis
Similarity search - Function
Mitogen-activated protein (MAP) kinase, ERK1/2 / Mitogen-activated protein (MAP) kinase, conserved site / MAP kinase signature. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain ...Mitogen-activated protein (MAP) kinase, ERK1/2 / Mitogen-activated protein (MAP) kinase, conserved site / MAP kinase signature. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Phosphorylase Kinase; domain 1 / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Protein kinase domain / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-2H1 / Mitogen-activated protein kinase 1
Similarity search - Component
Biological speciesRattus norvegicus (Norway rat)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.2 Å
AuthorsHari, S.B. / Maly, D.J. / Merritt, E.A.
CitationJournal: Chem.Biol. / Year: 2014
Title: Conformation-Selective ATP-Competitive Inhibitors Control Regulatory Interactions and Noncatalytic Functions of Mitogen-Activated Protein Kinases.
Authors: Hari, S.B. / Merritt, E.A. / Maly, D.J.
History
DepositionOct 8, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 16, 2014Provider: repository / Type: Initial release
Revision 1.1Jun 11, 2014Group: Database references
Revision 1.2Sep 20, 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_ncs_dom_lim / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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 / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Mitogen-activated protein kinase 1
B: Mitogen-activated protein kinase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)83,5564
Polymers82,7072
Non-polymers8492
Water1,49583
1
A: Mitogen-activated protein kinase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7782
Polymers41,3541
Non-polymers4241
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
2
B: Mitogen-activated protein kinase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)41,7782
Polymers41,3541
Non-polymers4241
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
MethodPISA
Unit cell
Length a, b, c (Å)46.090, 57.630, 68.000
Angle α, β, γ (deg.)86.570, 88.980, 81.050
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B

NCS domain segments:

Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: TYR / End label comp-ID: TYR / Refine code: _ / Auth seq-ID: 8 - 356 / Label seq-ID: 9 - 357

Dom-IDAuth asym-IDLabel asym-ID
1AA
2BB

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Components

#1: Protein Mitogen-activated protein kinase 1 / MAP kinase 1 / MAPK 1 / ERT1 / Extracellular signal-regulated kinase 2 / ERK-2 / MAP kinase isoform ...MAP kinase 1 / MAPK 1 / ERT1 / Extracellular signal-regulated kinase 2 / ERK-2 / MAP kinase isoform p42 / p42-MAPK / Mitogen-activated protein kinase 2 / MAP kinase 2 / MAPK 2


Mass: 41353.504 Da / Num. of mol.: 2 / Mutation: Q103A/C164L
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rattus norvegicus (Norway rat) / Gene: Erk2, Mapk, Mapk1, Prkm1 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: P63086, mitogen-activated protein kinase
#2: Chemical ChemComp-2H1 / 3-[2-(benzyloxy)-8-methylquinolin-6-yl]-1-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine


Mass: 424.498 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C25H24N6O
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 83 / 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: 2.15 Å3/Da / Density % sol: 42.88 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 9.5
Details: 100 mM CHES, pH 9.5, 30% PEG3000, VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 0.9795 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 9, 2012
RadiationMonochromator: liquid nitrogen-cooled double crystal Si(111)
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionRedundancy: 1.8 % / Av σ(I) over netI: 4.7 / Number: 51072 / Rsym value: 0.109 / D res high: 2.2 Å / D res low: 56.833 Å / Num. obs: 27949 / % possible obs: 79.8
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)% possible obs (%)IDRmerge(I) obsRsym valueRedundancy
6.9656.8381.910.0790.0791.9
4.926.9679.910.0820.0821.9
4.024.9280.310.0770.0771.9
3.484.0281.510.0830.0831.8
3.113.4879.510.10.11.8
2.843.1177.110.1050.1051.8
2.632.848310.1350.1351.8
2.462.6375.210.1790.1791.8
2.322.4679.810.2350.2351.8
2.22.3282.110.2860.2861.8
ReflectionResolution: 2.2→67.88 Å / Num. all: 27949 / Num. obs: 27949 / % possible obs: 79.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 1.8 % / Rmerge(I) obs: 0.109 / Net I/σ(I): 4.2
Reflection shellResolution: 2.2→2.32 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.286 / Mean I/σ(I) obs: 1.5 / Num. unique all: 4179 / % possible all: 82.1

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation2.5 Å56.83 Å
Translation2.5 Å56.83 Å

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Processing

Software
NameVersionClassificationNB
MOSFLMdata reduction
SCALA3.3.20data scaling
PHASER2.3.0phasing
REFMACrefinement
PDB_EXTRACT3.11data extraction
Blu-Icedata collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3QYW

3qyw


Resolution: 2.2→56.9 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.922 / WRfactor Rfree: 0.2777 / WRfactor Rwork: 0.2398 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8086 / SU B: 16.717 / SU ML: 0.202 / SU R Cruickshank DPI: 0.642 / SU Rfree: 0.2823 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.642 / ESU R Free: 0.282 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2534 1400 5 %RANDOM
Rwork0.2208 ---
obs0.2225 27934 79.81 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 148.25 Å2 / Biso mean: 45.2142 Å2 / Biso min: 16.13 Å2
Baniso -1Baniso -2Baniso -3
1--1.82 Å2-0.25 Å20.79 Å2
2--2.45 Å20.72 Å2
3----0.73 Å2
Refinement stepCycle: LAST / Resolution: 2.2→56.9 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5509 0 64 83 5656
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0060.0195716
X-RAY DIFFRACTIONr_bond_other_d0.0030.025510
X-RAY DIFFRACTIONr_angle_refined_deg1.0311.9927756
X-RAY DIFFRACTIONr_angle_other_deg0.8063.00312675
X-RAY DIFFRACTIONr_dihedral_angle_1_deg4.9015677
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.04124.075265
X-RAY DIFFRACTIONr_dihedral_angle_3_deg12.906151005
X-RAY DIFFRACTIONr_dihedral_angle_4_deg12.8861534
X-RAY DIFFRACTIONr_chiral_restr0.0620.2848
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.0216354
X-RAY DIFFRACTIONr_gen_planes_other0.0020.021308
X-RAY DIFFRACTIONr_mcbond_it0.4741.9562714
X-RAY DIFFRACTIONr_mcbond_other0.4741.9562713
X-RAY DIFFRACTIONr_mcangle_it0.8052.9333386
Refine LS restraints NCS

Ens-ID: 1 / Number: 21456 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.07 Å / Weight position: 0.05

Dom-IDAuth asym-ID
1A
2B
LS refinement shellResolution: 2.2→2.257 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.402 101 -
Rwork0.322 1962 -
all-2063 -
obs--80.43 %
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)
15.3498-4.875.935334.2999-3.94457.7668-0.5031-0.58060.57791.55540.16850.1814-0.5431-0.31770.33460.2254-0.00880.08090.4021-0.04790.3636-20.504326.185411.2463
21.5783-0.3674.25318.6948-4.367614.4253-0.0013-0.16250.23140.7446-0.4595-0.1877-0.29360.55490.46080.1020.00730.08950.4711-0.01610.3639-18.313430.3934.503
39.3429-8.98522.526613.2104-2.76627.1214-0.3718-0.22890.30470.01530.2408-0.75050.38520.37470.13110.1862-0.03050.12630.19950.01640.2147-16.202219.23084.7716
45.3512.0566-1.65476.0841.45183.77750.0645-0.45660.14230.1489-0.1723-0.18510.10540.24610.10780.06580.02830.07540.1236-0.00940.1935-15.105325.70110.966
56.1005-0.85134.75443.31953.388623.6117-0.0123-0.49510.11050.29880.1421-0.14130.10270.6014-0.12980.15120.00670.01420.0979-0.01330.35831.673424.0794-0.7899
62.884-1.98990.16758.76375.26544.7226-0.0460.22890.5338-0.38160.1945-0.1311-0.34230.2574-0.14850.0854-0.01610.0220.05170.05850.2798-7.415625.7133-8.3229
713.632412.7722-3.88627.1641-16.539712.0583-0.0895-0.07130.25340.9054-0.3295-0.3239-0.81460.28680.4190.3057-0.0021-0.07280.4392-0.05830.4117-4.234938.46228.4275
85.44211.7046-0.89610.55613.86526.3536-0.1315-0.2499-0.1979-0.0067-0.0057-0.204-0.05550.32260.13720.04110.07410.04590.17420.1040.1836-13.844823.3924-1.9236
93.45510.6934-0.20422.90490.49152.2703-0.02370.13180.1293-0.01070.08350.1073-0.0433-0.168-0.05980.06480.0285-0.0080.05960.03240.0862-9.18027.1651-10.0861
1011.51552.5042.46686.43092.588.57230.4821-0.61630.5355-0.0338-0.3197-0.5155-0.07170.3932-0.16240.14140.01240.06930.12470.03940.1789-1.573313.9813-7.9236
115.7865-4.68972.45395.12061.509510.40820.17830.16471.0255-0.56570.142-1.1436-1.42670.6706-0.32030.85930.01870.10630.5724-0.08420.47997.08139.31822.7252
127.68960.4491-6.44153.31470.55775.66130.3748-1.07480.31920.44530.0237-0.4442-0.19740.9256-0.39850.1411-0.0027-0.07060.1783-0.05510.16884.87630.6687-0.8918
131.31222.553-3.80474.9829-7.418711.08350.2629-0.6716-0.22060.3721-1.1837-0.5409-0.39741.96710.92090.72690.0611-0.02130.8018-0.05980.991212.81645.8529-7.6446
1410.6777-0.0531-0.65022.459-0.08372.91610.0754-0.0957-0.1963-0.1018-0.1589-0.02540.15170.04280.08360.03210.0138-0.02070.0304-0.03040.0786-4.5521-1.0156-8.3605
156.19530.33011.68192.1424-0.28051.5890.00950.3644-0.2558-0.21470.0911-0.12010.05950.1284-0.10060.12340.0095-0.01310.0557-0.01870.17378.9023-9.8778-2.8455
165.98440.14070.6662.3944-0.28321.37760.19630.3709-0.1559-0.1896-0.16-0.23420.07750.1209-0.03630.15110.04590.02450.1479-0.04450.1248-1.5623-4.8797-16.6042
179.41614.83865.11919.43195.58618.3329-0.55161.00510.4538-1.28740.5729-0.1483-0.67120.6538-0.02130.2540.02320.11780.38940.13520.1549-2.757113.6988-22.4254
186.8481-2.4621-3.96140.93071.74421.8634-0.1355-0.30750.19270.10640.18350.03170.24050.0095-0.0480.4595-0.0575-0.03210.3368-0.00130.603410.490126.20251.1825
1911.414-8.6861-3.01827.2736-0.06069.2633-0.5053-0.70520.97520.59480.3218-0.8582-0.7550.67920.18340.16440.06-0.12750.4467-0.15670.69453.797333.67454.3403
207.8601-5.39345.3744.5473-2.1526.5126-0.17810.62753.457-0.516-0.7402-3.177-1.189-0.24380.91830.65080.0290.55230.38790.54422.2891-6.297337.5987-5.6284
212.920.802-1.16586.63190.69875.3652-0.2753-0.4831-0.22260.31040.0470.1493-0.1194-0.07640.22820.13020.0488-0.03850.26010.02590.211927.8984-18.7815-23.9101
226.4666-0.1581-0.88485.6885-1.85735.81260.02860.04920.08660.069-0.00140.0418-0.0435-0.3057-0.02720.08090.0026-0.0470.15970.02330.111225.1006-19.9098-29.2519
236.0237-1.9199-6.12392.65152.757220.35520.0646-0.21040.13950.0152-0.04370.5066-0.3878-0.9073-0.02090.20040.0274-0.01090.23210.00650.31647.9791-18.4013-31.8696
241.4891-3.10452.46478.8398-10.213215.13390.0779-0.009-0.0916-0.2896-0.04580.06270.5470.0757-0.03210.137-0.068-0.0710.21850.02530.227717.958-22.1065-36.7679
255.593-3.5009-6.00726.0491-1.34117.5484-0.26190.41430.32631.02720.79320.36980.0812-0.7125-0.53130.3394-0.07990.00530.48550.19090.482613.8801-30.0117-18.8414
260.26290.1412-0.132512.7292-5.16182.1958-0.0213-0.19090.05660.63250.0561-0.0649-0.34560.1456-0.03480.1805-0.1029-0.00560.3751-0.05120.17324.147-8.2805-33.9045
279.21215.01478.10964.784212.078935.97520.2212-0.0250.24480.1920.0811-0.08880.51320.3361-0.30230.2559-0.02110.03840.30290.01250.418828.32245.5689-46.0613
283.26780.25730.73064.1311-0.68284.32590.2049-0.1636-0.16630.1228-0.0883-0.1043-0.02120.2057-0.11650.0792-0.0080.00220.1387-0.00120.057415.9326-6.7045-43.9551
2937.5992-8.98886.23983.70142.786512.99390.15921.15910.7079-0.3755-0.4588-0.043-0.7313-0.46890.29960.4355-0.1142-0.01160.28820.10780.4183-1.6911-10.0207-41.7181
3013.13556.18250.50215.24125.181110.52240.3396-1.50960.18970.7113-0.93380.36351.1269-0.60460.59430.41330.1390.08060.50430.0910.32924.50424.7224-36.1175
310.1452-0.5654-0.03392.67740.13580.0107-0.1538-0.13850.16580.18470.229-0.54170.00960.0338-0.07520.77140.1341-0.06070.8249-0.12810.657-4.2069-0.1461-40.3224
320.8697-0.9094-1.23924.89940.06462.15070.0781-0.1581-0.1365-0.026-0.16210.5547-0.10440.32840.08390.09060.00290.04210.1409-0.01030.16117.71530.2002-45.0347
334.1676-2.9778-1.86523.2368-0.49544.39120.1533-0.28160.2562-0.0260.10560.0384-0.2904-0.1341-0.25890.2516-0.06290.03590.4022-0.14090.2898.149312.5233-39.7484
349.35973.2618-0.1238.11191.67378.7705-0.39020.96480.3631-0.7913-0.01920.6008-0.3609-0.58580.40940.32770.02880.00310.3421-0.0710.3975-10.226611.0104-40.9115
3513.87365.4409-5.59044.4444-4.63694.84990.3601-0.19850.3810.4739-0.06120.2432-0.55460.0289-0.29890.3930.05270.14930.4276-0.00920.40790.511520.2878-43.1056
3613.91114.57022.68066.3694-0.29640.8451-0.18-0.29470.5148-0.07250.10470.1763-0.1658-0.02090.07530.4451-0.19870.08150.33940.05380.11618.002213.9021-51.5395
373.9347-2.6889-1.97036.50211.22151.73090.27560.08310.1679-0.135-0.14670.5455-0.3056-0.1257-0.12890.16550.0060.01350.26920.010.11047.69583.5886-53.2645
381.6068-1.5244-1.10592.6662-0.24795.9872-0.03250.2148-0.3084-0.3125-0.11590.05350.5779-0.25880.14840.1578-0.02040.01180.2215-0.06820.17113.1032-12.2408-54.0384
393.867-2.62313.16171.8037-1.510120.7884-0.00380.12030.41540.0019-0.0778-0.2874-0.24041.18020.08160.4184-0.0770.01390.46460.05210.5583-0.3847-20.8108-27.8323
407.7435-2.47780.548210.4483-1.34485.25710.0650.015-0.4953-0.26520.4790.20390.7929-0.4775-0.5440.2686-0.0854-0.02160.38050.06160.379811.4051-29.8725-29.7337
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A8 - 13
2X-RAY DIFFRACTION2A14 - 24
3X-RAY DIFFRACTION3A25 - 34
4X-RAY DIFFRACTION4A35 - 59
5X-RAY DIFFRACTION5A60 - 74
6X-RAY DIFFRACTION6A75 - 91
7X-RAY DIFFRACTION7A92 - 97
8X-RAY DIFFRACTION8A98 - 107
9X-RAY DIFFRACTION9A108 - 158
10X-RAY DIFFRACTION10A159 - 173
11X-RAY DIFFRACTION11A174 - 187
12X-RAY DIFFRACTION12A188 - 198
13X-RAY DIFFRACTION13A199 - 205
14X-RAY DIFFRACTION14A206 - 223
15X-RAY DIFFRACTION15A224 - 274
16X-RAY DIFFRACTION16A275 - 311
17X-RAY DIFFRACTION17A312 - 328
18X-RAY DIFFRACTION18A329 - 338
19X-RAY DIFFRACTION19A339 - 346
20X-RAY DIFFRACTION20A347 - 356
21X-RAY DIFFRACTION21B8 - 34
22X-RAY DIFFRACTION22B35 - 59
23X-RAY DIFFRACTION23B60 - 75
24X-RAY DIFFRACTION24B76 - 92
25X-RAY DIFFRACTION25B93 - 97
26X-RAY DIFFRACTION26B98 - 116
27X-RAY DIFFRACTION27B117 - 122
28X-RAY DIFFRACTION28B123 - 168
29X-RAY DIFFRACTION29B169 - 174
30X-RAY DIFFRACTION30B187 - 198
31X-RAY DIFFRACTION31B199 - 204
32X-RAY DIFFRACTION32B205 - 215
33X-RAY DIFFRACTION33B216 - 248
34X-RAY DIFFRACTION34B249 - 261
35X-RAY DIFFRACTION35B262 - 272
36X-RAY DIFFRACTION36B273 - 285
37X-RAY DIFFRACTION37B286 - 310
38X-RAY DIFFRACTION38B311 - 328
39X-RAY DIFFRACTION39B329 - 339
40X-RAY DIFFRACTION40B340 - 356

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