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- PDB-4bss: Structure of the ectodomain of LGR5 in complex with R-spondin-1 (... -

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Basic information

Entry
Database: PDB / ID: 4bss
TitleStructure of the ectodomain of LGR5 in complex with R-spondin-1 (Fu1Fu2) in P21 crystal form
Components
  • LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
  • R-SPONDIN-1
KeywordsSIGNALING PROTEIN / ADULT STEM CELL / LEUCINE-RICH REPEAT G-PROTEIN COUPLED RECEPTOR / LEUCINE-RICH REPEAT / FURIN DOMAIN / WNT SIGNALING / CONGENITAL ANONYCHIA
Function / homology
Function and homology information


oocyte differentiation / epithelial cell proliferation involved in renal tubule morphogenesis / protein-hormone receptor activity / regulation of receptor internalization / G protein-coupled peptide receptor activity / inner ear development / positive regulation of Wnt signaling pathway / hair follicle development / Regulation of FZD by ubiquitination / trans-Golgi network membrane ...oocyte differentiation / epithelial cell proliferation involved in renal tubule morphogenesis / protein-hormone receptor activity / regulation of receptor internalization / G protein-coupled peptide receptor activity / inner ear development / positive regulation of Wnt signaling pathway / hair follicle development / Regulation of FZD by ubiquitination / trans-Golgi network membrane / G protein-coupled receptor binding / G protein-coupled receptor activity / adenylate cyclase-activating G protein-coupled receptor signaling pathway / Wnt signaling pathway / positive regulation of canonical Wnt signaling pathway / transmembrane signaling receptor activity / heparin binding / regulation of cell population proliferation / positive regulation of protein phosphorylation / G protein-coupled receptor signaling pathway / signaling receptor binding / Golgi apparatus / extracellular region / nucleoplasm / nucleus / plasma membrane
Similarity search - Function
R-spondin, Fu-CRD domain / Furin-like repeat, cysteine-rich / Glycoprotein hormone receptor family / Hormone Receptor, Insulin-like Growth Factor Receptor 1; Chain A domain 2 / Hormone Receptor, Insulin-like Growth Factor Receptor 1; Chain A, domain 2 / Leucine rich repeat N-terminal domain / Leucine-rich repeat N-terminal domain / Leucine rich repeat N-terminal domain / Leucine-rich repeats, bacterial type / Thrombospondin type-1 (TSP1) repeat superfamily ...R-spondin, Fu-CRD domain / Furin-like repeat, cysteine-rich / Glycoprotein hormone receptor family / Hormone Receptor, Insulin-like Growth Factor Receptor 1; Chain A domain 2 / Hormone Receptor, Insulin-like Growth Factor Receptor 1; Chain A, domain 2 / Leucine rich repeat N-terminal domain / Leucine-rich repeat N-terminal domain / Leucine rich repeat N-terminal domain / Leucine-rich repeats, bacterial type / Thrombospondin type-1 (TSP1) repeat superfamily / Thrombospondin type-1 (TSP1) repeat profile. / Thrombospondin type 1 repeats / Thrombospondin type-1 (TSP1) repeat / Leucine Rich Repeat / Leucine-rich repeat, SDS22-like subfamily / Leucine-rich repeat, LRR (right-handed beta-alpha superhelix) / Ribonuclease Inhibitor / Alpha-Beta Horseshoe / Furin-like repeat / Furin-like repeats / Leucine rich repeat / Leucine-rich repeat, typical subtype / Leucine-rich repeats, typical (most populated) subfamily / Leucine-rich repeat profile. / Growth factor receptor cysteine-rich domain superfamily / Leucine-rich repeat / Leucine-rich repeat domain superfamily / Ribbon / G protein-coupled receptor, rhodopsin-like / GPCR, rhodopsin-like, 7TM / G-protein coupled receptors family 1 profile. / 7 transmembrane receptor (rhodopsin family) / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Leucine-rich repeat-containing G-protein coupled receptor 5 / R-spondin-1
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / OTHER / Resolution: 3.2 Å
AuthorsPeng, W.C. / de Lau, W. / Forneris, F. / Granneman, J.C.M. / Huch, M. / Clevers, H. / Gros, P.
CitationJournal: Cell Rep. / Year: 2013
Title: Structure of Stem Cell Growth Factor R-Spondin 1 in Complex with the Ectodomain of its Receptor Lgr5.
Authors: Peng, W.C. / De Lau, W. / Forneris, F. / Granneman, J.C.M. / Huch, M. / Clevers, H. / Gros, P.
History
DepositionJun 11, 2013Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jun 19, 2013Provider: repository / Type: Initial release
Revision 1.1Jul 24, 2013Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Other / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / database_PDB_caveat / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_database_status / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_unobs_or_zero_occ_atoms / pdbx_unobs_or_zero_occ_residues / pdbx_validate_chiral / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
B: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
C: R-SPONDIN-1
D: R-SPONDIN-1
E: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
F: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
G: R-SPONDIN-1
H: R-SPONDIN-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)298,87516
Polymers296,2938
Non-polymers2,5828
Water0
1
A: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
B: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
C: R-SPONDIN-1
D: R-SPONDIN-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,8629
Polymers148,1464
Non-polymers1,7165
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7450 Å2
ΔGint-36.8 kcal/mol
Surface area62190 Å2
MethodPISA
2
E: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
F: LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5
G: R-SPONDIN-1
H: R-SPONDIN-1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,0137
Polymers148,1464
Non-polymers8673
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8440 Å2
ΔGint-52.5 kcal/mol
Surface area61460 Å2
MethodPISA
Unit cell
Length a, b, c (Å)120.362, 111.298, 130.611
Angle α, β, γ (deg.)90.00, 109.19, 90.00
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
22
/ NCS ensembles :
ID
1
2

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Components

#1: Protein
LEUCINE-RICH REPEAT-CONTAINING G-PROTEIN COUPLED RECEPTOR 5 / G-PROTEIN COUPLED RECEPTOR 49 / G-PROTEIN COUPLED RECEPTOR 67 / G-PROTEIN COUPLED RECEPTOR HG38


Mass: 60366.457 Da / Num. of mol.: 4 / Fragment: EXTRACELLULAR LRR DOMAIN, RESIDUES 22-543
Source method: isolated from a genetically manipulated source
Details: N-LINKED GLYCOSYLATIONS AT ASN 63,77,208,500 / Source: (gene. exp.) HOMO SAPIENS (human) / Cell line (production host): HEK293 / Production host: HOMO SAPIENS (human) / References: UniProt: O75473
#2: Protein
R-SPONDIN-1 / ROOF PLATE-SPECIFIC SPONDIN-1 / HRSPO1


Mass: 13706.780 Da / Num. of mol.: 4 / Fragment: FU1FU2, RESIDUES 31-146
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Cell line (production host): HEK293 / Production host: HOMO SAPIENS (human) / References: UniProt: Q2MKA7
#3: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#4: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0
Sequence detailsN-TERMINAL 6XHISTAG, PLUS ENLYFQGS AND C-TERMINAL AAA INTRODUCED BY CLONING N-TERMINAL GS AND C- ...N-TERMINAL 6XHISTAG, PLUS ENLYFQGS AND C-TERMINAL AAA INTRODUCED BY CLONING N-TERMINAL GS AND C-TERMINAL AAA ADDED BY CLONING PLASMID, PLUS C-TERMINAL 6XHIS TAG

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 2.79 Å3/Da / Density % sol: 55.89 % / Description: NONE

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 1
DetectorType: ADSC QUANTUM 315r / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.2→28.9 Å / Num. obs: 52333 / % possible obs: 97.4 % / Observed criterion σ(I): 1.21 / Redundancy: 2.6 % / Biso Wilson estimate: 96.6 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.39

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Processing

SoftwareName: PHENIX / Version: (PHENIX.REFINE) / Classification: refinement
RefinementMethod to determine structure: OTHER
Starting model: NONE

Resolution: 3.2→28.902 Å / SU ML: 0.58 / σ(F): 1.34 / Phase error: 34.31 / Stereochemistry target values: ML
Details: EXTENDED C-TERMINAL REGION MODELLED WITH ZERO OCCUPANCY
RfactorNum. reflection% reflection
Rfree0.2901 2663 5.1 %
Rwork0.2465 --
obs0.2487 52277 97.06 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 126.6 Å2
Refinement stepCycle: LAST / Resolution: 3.2→28.902 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17757 0 168 0 17925
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00518360
X-RAY DIFFRACTIONf_angle_d1.16624885
X-RAY DIFFRACTIONf_dihedral_angle_d17.9566757
X-RAY DIFFRACTIONf_chiral_restr0.0442903
X-RAY DIFFRACTIONf_plane_restr0.0063198
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.2-3.25810.40651530.35682605X-RAY DIFFRACTION98
3.2581-3.32070.43621140.35732640X-RAY DIFFRACTION98
3.3207-3.38840.45921270.36522645X-RAY DIFFRACTION98
3.3884-3.46190.38851520.33852482X-RAY DIFFRACTION93
3.4619-3.54230.31561280.30782640X-RAY DIFFRACTION98
3.5423-3.63080.30271210.27912642X-RAY DIFFRACTION98
3.6308-3.72870.36221120.29592490X-RAY DIFFRACTION92
3.7287-3.83820.31321360.25972630X-RAY DIFFRACTION98
3.8382-3.96180.29851640.26052453X-RAY DIFFRACTION93
3.9618-4.1030.30231490.22292609X-RAY DIFFRACTION98
4.103-4.26680.27611700.22092612X-RAY DIFFRACTION98
4.2668-4.46030.25441270.21022676X-RAY DIFFRACTION98
4.4603-4.69460.2451320.20562642X-RAY DIFFRACTION98
4.6946-4.98730.23691490.20112641X-RAY DIFFRACTION98
4.9873-5.37010.25581480.21462636X-RAY DIFFRACTION98
5.3701-5.90630.29921300.23522645X-RAY DIFFRACTION98
5.9063-6.75150.31961810.25272581X-RAY DIFFRACTION98
6.7515-8.47050.29611320.26892676X-RAY DIFFRACTION98
8.4705-28.9030.24661380.22842669X-RAY DIFFRACTION96
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)
10.2148-0.28890.14891.445-1.21372.0230.1803-0.08110.11630.01380.08920.1399-0.0858-0.37430.9330.5125-0.00470.23020.852-0.37510.533477.264224.2076108.1894
21.11770.17830.270.15920.17190.27740.108-0.8859-0.14160.054-0.0301-0.19750.0018-0.076-0.02020.3733-0.0681-0.0083-0.2930.20020.3197101.15420.573883.3555
30.15790.05930.00630.0975-0.10760.16930.1760.0267-0.07610.0010.07980.05130.0064-0.19220.44750.23670.10120.03940.01180.48720.327793.18922.28842.3817
40.0148-0.00060.01560.0062-0.00770.01620.25240.0377-0.0522-0.1130.1466-0.07720.11740.06270.00040.77280.0658-0.11290.97380.040.5762100.55982.4287-2.8945
50.5965-0.05230.36810.10320.10250.4830.25010.56660.13650.0513-0.0369-0.2804-0.16070.4722-0.11190.24830.05080.06130.125-0.21970.2127119.25949.162833.5108
60.00470.012-0.01620.0239-0.01820.02610.0378-0.00710.03270.0113-0.00240.03690.0074-0.06020.09160.081-0.37740.0005-0.2017-0.08040.20893.158821.11765.3076
7-0.00010.00110.00280.00040.0020.0015-0.1983-0.04210.1284-0.03270.04740.11140.0406-0.0471-0.00010.5177-0.1565-0.03890.5099-0.04140.517487.013628.939882.4375
80.0028-0.00060.00270.003-0.00190.0045-0.007-0.0004-0.0037-0.0011-0.008-0.0181-0.00180.0019-0.00011.5566-0.2537-0.06431.7857-0.01541.74477.180520.780573.0403
90.00540.00240.00040.0091-0.00320.00130.064-0.0067-0.07780.0285-0.0195-0.00480.0591-0.03330.00020.5345-0.0836-0.02240.6933-0.33150.687282.25321.870987.8816
100.0125-0.01690.0020.0179-0.00020.00520.18330.0179-0.0654-0.06510.12320.010.0725-0.00290.00010.6159-0.090.14080.5214-0.08460.650986.21312.212987.5681
110.0283-0.00120.04590.0017-00.07110.04070.0173-0.0210.01330.0117-0.0553-0.01140.03880.00880.6907-0.30640.0130.63210.16750.963581.21090.236694.1262
120.0973-0.05670.06980.0408-0.03690.05360.00170.00690.01180.01470.0330.00840.02130.0102-01.645-0.2568-0.0761.73510.09211.720679.7496-10.798397.3524
130.0022-0.0004-0.00130-0.00010.0006-0.03570.00070.0168-0.0429-0.0274-0.01920.0178-0.00630.00011.09270.0621-0.04261.21130.10540.979879.1382-5.2501104.0817
140.00210.00070.00010.0002-0.00060.00180.02210.0121-0.0133-0.02290.0078-0.0565-0.00180.00901.00770.0597-0.00211.36320.01891.281388.4186-3.871922.1612
150.0039-0.0005-0.0041-0.00060.00050.00070.0556-0.0168-0.0692-0.05260.0402-0.1075-0.0438-0.01280.00010.83850.06560.06920.55330.02830.686395.18510.617723.3653
160.00320.0033-0.00140.0036-0.00130.00070.00320.01850.0150.0260.01770.01950.02610.0034-0.00031.01420.12370.14751.07860.09171.0588.162812.424527.7296
170.00310.00020.00170.00230.00070.0024-0.05730.05160.0379-0.0445-0.05850.01370.02010.03740.00030.9009-0.0891-0.10940.938-0.06830.567397.53756.036317.6325
180.00710.004-0.0030.0022-0.00040.00480.11540.03460.1121-0.01980.0643-0.0164-0.0216-0.003900.73590.2068-0.2160.81350.03360.5931104.99442.749623.9497
190.00210.0067-0.00130.0132-0.00420.00080.10250.00180.0697-0.00580.0773-0.0332-0.01980.0111-0.00020.6603-0.08770.16760.6909-0.05840.3502104.707116.089922.8463
200.00280.0005-0.00240.0006-0.0020.00490.03390.00880.0057-0.04180.0369-0.0168-0.0016-0.00150.00010.60320.07530.0960.71830.2570.5401110.804914.828719.2577
210.0013-0.00080.00180.0013-0.00120.0045-0.0650.0152-0.0208-0.0027-0.03860.0047-0.0207-0.0038-0.00040.8748-0.0765-0.02570.71350.14970.8483112.506723.184712.3792
220.0033-0.00250.00080.0038-0.00150.0003-0.00630.01520.0224-0.02560.00930.0137-0.00050.005801.059-0.0488-0.07831.17090.19111.3678117.280622.165718.6527
230.0066-0.00240.00090.0007-0.0002-00.00460.01560.0086-0.01860.00010.0139-0.00770.0302-01.60470.04110.11731.58940.04451.7493123.463127.171512.5822
240.01850.00440.0030.00220.00080.00070.0048-0.0134-0.00590.01110.00410.02410.00310.0028-01.60930.13450.19291.5709-0.06721.4746117.398723.17176.0808
250.01340.010.01630.01030.01240.0120.0252-0.0027-0.11830.0060.0961-0.0091-0.0026-0.04910.00030.9239-0.0085-0.11691.7237-0.00810.7656138.56390.5586167.6132
260.280.22930.03140.22260.08670.0672-0.2421-0.2892-0.2154-0.143-0.2460.10430.0015-0.1379-0.39930.4470.1956-0.10991.4951-0.06270.3345119.83396.2833131.1367
270.0105-0.0133-0.00470.01350.0050.00040.0936-0.04640.02610.0634-0.02170.0415-0.01370.045200.70780.1663-0.22441.1325-0.01260.7852138.117121.344898.0045
280.10160.00520.10860.0571-0.04590.1629-0.05040.0290.02130.0068-0.0408-0.0119-0.03640.0154-0.14270.03770.0204-0.04590.15710.01670.0147150.994920.009299.0299
290.00710.0069-0.00880.01540.00620.0176-0.024-0.13620.0335-0.1527-0.0174-0.24090.18240.2342-00.66960.0580.01381.1024-0.03110.6905158.094720.26755.6731
300.05610.03210.02430.0618-0.00060.04370.4191-0.0824-0.15590.1386-0.02710.30230.2712-0.12270.00330.8346-0.1999-0.00991.1705-0.1550.5026137.81532.728167.1435
310.0030.0003-0.00120.0023-0.00590.0069-0.1747-0.0057-0.04560.0985-0.08920.0873-0.1284-0.0297-0.00020.9494-0.31450.19661.1287-0.00250.9407136.4953-9.66293.9789
320.00260.0032-0.00360.00170.00620.0085-0.08420.0506-0.1152-0.049-0.1204-0.09690.16090.0935-0.00021.40550.00880.12111.2082-0.10081.188141.7756-9.7541114.3333
330.1042-0.2143-0.03670.46630.06810.24010.0334-0.01230.0026-0.127-0.0599-0.1252-0.10870.1447-0.07890.4942-0.0170.09390.75950.06940.4146148.49455.0798124.6653
340.0013-0.0014-0.00120.00160.00090.00210.0065-0.0185-0.00910.0048-0.02560.024-0.0024-0.015-01.622-0.13260.13411.7489-0.03071.7487151.7017-5.163143.2262
350.0051-0.0030.00440.002-0.0030.00350.02590.01530.0087-0.00360.01470.0228-0.02640.0142-01.05890.09720.11271.13550.0961.4088144.5737-0.9931141.9156
360.0079-0.0006-0.0020.00050.00130.00360.01540.00080.0027-0.0203-0.0006-0.02390.0205-0.0022-01.67020.10140.22851.5679-0.05381.6888151.171111.5428137.7913
370.0005-0.0043-0.00110.0070.00660.00240.208-0.09170.09690.0585-0.02260.0770.03050.01810.00011.03460.19160.02271.15120.04060.7929135.75166.8516144.074
380.0029-0.002-0.00240.00130.00270.00270.02850.01160.03050.03070.0110.0095-0.0118-0.02210.00010.93140.1574-0.07871.1376-0.13580.8715127.848915.0649147.6842
39-0.0006-0-0.00150.00040.00280.00510.0299-0.01640.0394-0.0011-0.00290.0394-0.00250.0079-01.027-0.1353-0.04521.146-0.27180.7996119.257221.6971152.1386
400.0031-0.00160.0010.0007-0.00040.0003-0.02810.01080.00660.01190.0064-0.04960.01740.000701.64030.1534-0.08121.7922-0.10991.7647151.609632.295981.2821
410.00530.00120.00350.00190.00410.00880.024-0.01570.02030.0484-0.0252-0.0543-0.01850.0189-0.00011.3327-0.096-0.25461.3985-0.08711.4762148.912326.561681.1536
420.00350.00020.00450.0022-0.00010.0082-0.0061-0.0049-0.0204-0.0331-0.01530.0427-0.01410.00170.00011.026-0.1488-0.07781.1590.03370.8908153.369820.351979.05
430.00080.00030.00080.0010.00020.0004-0.02070.00010.00540.0108-0.00910.0085-0.00670.0071-0.00012.13280.0997-0.25612.22610.01242.4077161.785520.089489.6456
440.0005-0.00030.00060.00210.00310.00270.03-0.00750.0085-0.0172-0.0007-0.00350.01620.0129-0.00011.2097-0.08190.00531.48320.08951.3432156.025619.903875.4468
450.0024-0.00160.00230.00260.00110.00380.0144-0.00240.0264-0.0060.00190.04930.00350.0127-01.03340.14630.19111.3174-0.06931.2331148.60521577.7934
460.0001-0.0007-0.00090.00070.00160.00090.00370.0017-0.0065-0.0424-0.00290.03420.0182-0.0137-0.00011.28920.23740.05281.1454-0.02631.1474158.42953.925675.4112
470.00480.00280.00280.0075-0.00250.00470.0265-0.00680.01260.0169-0.0127-0.04350.0005-0.00701.03850.04630.16961.2703-0.02241.234158.9068-0.035870.4984
480.01630.00390.0030.0019-0.00030.00170.0028-0.00410.0040.0189-0.0092-0.0027-0.00120.003-01.6018-0.01330.0931.5961-0.06131.5132156.5263-5.876771.9894
490.14030.10360.0950.09780.06930.064-0.0082-0.00520.01030.00810.0041-0.0101-0-0.00250.00022.96930.09540.04752.79820.06682.9093160.4574-12.813568.1318
500.41160.1929-0.03190.0921-0.01450.0026-0.0093-0.00380.0010.01430.00580.0027-0.00140.0020.00071.74110.0909-0.02921.7911-0.05961.6921157.6762-11.975561.6857
510.00640.0060.00030.00670.00110.00020.0057-0.00590.01580.00310.01270.01970.0058-0.0068-01.5470.0372-0.29121.7607-0.1741.3725162.8079-4.559360.8089
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN B AND (RESID 28 THROUGH 111 )
2X-RAY DIFFRACTION2CHAIN B AND (RESID 112 THROUGH 419 )
3X-RAY DIFFRACTION3CHAIN B AND (RESID 420 THROUGH 543 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 33 THROUGH 92 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 93 THROUGH 419 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 420 THROUGH 543 )
7X-RAY DIFFRACTION7CHAIN D AND (RESID 40 THROUGH 65 )
8X-RAY DIFFRACTION8CHAIN D AND (RESID 66 THROUGH 71 )
9X-RAY DIFFRACTION9CHAIN D AND (RESID 72 THROUGH 82 )
10X-RAY DIFFRACTION10CHAIN D AND (RESID 83 THROUGH 106 )
11X-RAY DIFFRACTION11CHAIN D AND (RESID 107 THROUGH 126 )
12X-RAY DIFFRACTION12CHAIN D AND (RESID 127 THROUGH 131 )
13X-RAY DIFFRACTION13CHAIN D AND (RESID 132 THROUGH 143 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 40 THROUGH 49 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 50 THROUGH 65 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 66 THROUGH 71 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 72 THROUGH 82 )
18X-RAY DIFFRACTION18CHAIN C AND (RESID 83 THROUGH 92 )
19X-RAY DIFFRACTION19CHAIN C AND (RESID 93 THROUGH 101 )
20X-RAY DIFFRACTION20CHAIN C AND (RESID 102 THROUGH 111 )
21X-RAY DIFFRACTION21CHAIN C AND (RESID 112 THROUGH 121 )
22X-RAY DIFFRACTION22CHAIN C AND (RESID 122 THROUGH 126 )
23X-RAY DIFFRACTION23CHAIN C AND (RESID 127 THROUGH 136 )
24X-RAY DIFFRACTION24CHAIN C AND (RESID 137 THROUGH 142 )
25X-RAY DIFFRACTION25CHAIN F AND (RESID 33 THROUGH 92 )
26X-RAY DIFFRACTION26CHAIN F AND (RESID 93 THROUGH 419 )
27X-RAY DIFFRACTION27CHAIN F AND (RESID 420 THROUGH 459 )
28X-RAY DIFFRACTION28CHAIN F AND (RESID 460 THROUGH 543 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 33 THROUGH 125 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 126 THROUGH 278 )
31X-RAY DIFFRACTION31CHAIN E AND (RESID 279 THROUGH 363 )
32X-RAY DIFFRACTION32CHAIN E AND (RESID 364 THROUGH 443 )
33X-RAY DIFFRACTION33CHAIN E AND (RESID 444 THROUGH 543 )
34X-RAY DIFFRACTION34CHAIN H AND (RESID 40 THROUGH 49 )
35X-RAY DIFFRACTION35CHAIN H AND (RESID 50 THROUGH 65 )
36X-RAY DIFFRACTION36CHAIN H AND (RESID 66 THROUGH 71 )
37X-RAY DIFFRACTION37CHAIN H AND (RESID 72 THROUGH 106 )
38X-RAY DIFFRACTION38CHAIN H AND (RESID 107 THROUGH 116 )
39X-RAY DIFFRACTION39CHAIN H AND (RESID 117 THROUGH 143 )
40X-RAY DIFFRACTION40CHAIN G AND (RESID 40 THROUGH 49 )
41X-RAY DIFFRACTION41CHAIN G AND (RESID 50 THROUGH 59 )
42X-RAY DIFFRACTION42CHAIN G AND (RESID 60 THROUGH 65 )
43X-RAY DIFFRACTION43CHAIN G AND (RESID 66 THROUGH 71 )
44X-RAY DIFFRACTION44CHAIN G AND (RESID 72 THROUGH 82 )
45X-RAY DIFFRACTION45CHAIN G AND (RESID 83 THROUGH 96 )
46X-RAY DIFFRACTION46CHAIN G AND (RESID 97 THROUGH 106 )
47X-RAY DIFFRACTION47CHAIN G AND (RESID 107 THROUGH 121 )
48X-RAY DIFFRACTION48CHAIN G AND (RESID 122 THROUGH 126 )
49X-RAY DIFFRACTION49CHAIN G AND (RESID 127 THROUGH 131 )
50X-RAY DIFFRACTION50CHAIN G AND (RESID 132 THROUGH 136 )
51X-RAY DIFFRACTION51CHAIN G AND (RESID 137 THROUGH 142 )

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