PDB-4hc1: Crystal structure of a loop deleted mutant of human MAdCAM-1 D1D2...

ID or keywords:

Entry

Database: PDB / ID: 4hc1

Title

Crystal structure of a loop deleted mutant of human MAdCAM-1 D1D2 complexed with Fab 10G3

Components

10G3 heavy chain
10G3 light chain
Mucosal addressin cell adhesion molecule 1

Keywords

IMMUNE SYSTEM / immunoglobulin superfamily / rolling and firm adhesion / integrin alpha4beta7

Function / homology

Function and homology information

positive regulation of lymphocyte migration / integrin binding involved in cell-matrix adhesion / leukocyte tethering or rolling / positive regulation of leukocyte migration / heterotypic cell-cell adhesion / receptor clustering / Integrin cell surface interactions / cell-matrix adhesion / integrin-mediated signaling pathway / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell ...
Similarity search - Function

Biological species

Homo sapiens (human)

Mus musculus (house mouse)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.871 Å

Authors

Springer, T. / Yu, Y. / Zhu, J.

Citation

Journal: TO BE PUBLISHED
Title: A Different Fold with an Integrin-Binding Loop Specialized for Flexibility in Mucosal Addressin Cell Adhesion Molecule-1
Authors: Springer, T. / Yu, Y. / Zhu, J. / Wang, J.-H. / Huang, P.-S.

History

Deposition	Sep 28, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jan 23, 2013	Provider: repository / Type: Initial release
Revision 1.1	Jul 29, 2020	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_label_asym_id / _struct_ref_seq_dif.details Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.2	Oct 30, 2024	Group: Data collection / Database references / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4hc1.cif.gz	682.8 KB	Display	PDBx/mmCIF format
PDB format	pdb4hc1.ent.gz	579.9 KB	Display	PDB format
PDBx/mmJSON format	4hc1.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4hc1_validation.pdf.gz	495.6 KB	Display	wwPDB validaton report
Full document	4hc1_full_validation.pdf.gz	512.4 KB	Display
Data in XML	4hc1_validation.xml.gz	51.6 KB	Display
Data in CIF	4hc1_validation.cif.gz	65.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/hc/4hc1 ftp://data.pdbj.org/pub/pdb/validation_reports/hc/4hc1	HTTPS FTP

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Related structure data

Related structure data	4hbqC 4hcrC 4hd9C C: citing same article (ref.)
Similar structure data	3pik-d 4mt0-d 4arq-d 4mm2-d 2556 4fp8-3 9270 6vmy-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #134 - Feb 2011 Integrin similarity (1) #83 - Nov 2006 Fibrin similarity (1) #209 - May 2017 Tissue Transglutaminase and Celiac Disease similarity (1) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1)

Deposited unit

A: Mucosal addressin cell adhesion molecule 1

H: 10G3 heavy chain

L: 10G3 light chain

B: Mucosal addressin cell adhesion molecule 1

M: 10G3 heavy chain

N: 10G3 light chain

hetero molecules

138 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Mucosal addressin cell adhesion molecule 1

H: 10G3 heavy chain

L: 10G3 light chain

hetero molecules

defined by author
69.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Mucosal addressin cell adhesion molecule 1

M: 10G3 heavy chain

N: 10G3 light chain

hetero molecules

defined by author
69.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	317.854, 71.727, 70.557
Angle α, β, γ (deg.)	90.00, 93.29, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein

Mucosal addressin cell adhesion molecule 1 / MAdCAM-1 / hMAdCAM-1

Mass: 21699.795 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: MADCAM1 / Cell line (production host): 293S / Organ (production host): kidney / Production host:

Homo sapiens (human) / References: UniProt: Q13477

#2: Antibody

10G3 heavy chain

Mass: 23688.395 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mus musculus (house mouse) / Production host:

Mus musculus (house mouse)

#3: Antibody

10G3 light chain

Mass: 23570.037 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mus musculus (house mouse) / Production host:

Mus musculus (house mouse)

#4: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

#5: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 31 / Source method: isolated from a natural source / Formula: H₂O

Has protein modification

Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.91 Å³/Da / Density % sol: 57.75 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 0.1 M Tris pH 7.0, 10% (w/v) PEG monomethyl ether (PEGMME) 2000, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.979 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Dec 17, 2008
Radiation	Monochromator: Cryogenically-cooled double crystal Si(111) monochromator. Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.979 Å / Relative weight: 1
Reflection	Resolution: 2.871→50 Å / Num. all: 35879 / Num. obs: 35879 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shell	Resolution: 2.9→2.97 Å / % possible all: 100

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
PHENIX	(phenix.refine: 1.8_1069)	refinement
HKL-2000		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.871→49.327 Å / SU ML: 0.41 / σ(F): 1.34 / Phase error: 27.15 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2529	1791	4.99 %	random
R_work	0.2004	-	-	-
all	0.232	35861	-	-
obs	0.203	35861	97.99 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.871→49.327 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9556	0	28	31	9615

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	9866
X-RAY DIFFRACTION	f_angle_d	0.916	13444
X-RAY DIFFRACTION	f_dihedral_angle_d	12.254	3529
X-RAY DIFFRACTION	f_chiral_restr	0.046	1526
X-RAY DIFFRACTION	f_plane_restr	0.004	1737

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.8707-2.9483	0.3581	98	0.2919	1999	X-RAY DIFFRACTION	75
2.9483-3.035	0.3643	142	0.2682	2615	X-RAY DIFFRACTION	100
3.035-3.133	0.3502	130	0.2557	2661	X-RAY DIFFRACTION	100
3.133-3.2449	0.2846	126	0.2628	2694	X-RAY DIFFRACTION	100
3.2449-3.3748	0.3556	150	0.2472	2628	X-RAY DIFFRACTION	100
3.3748-3.5284	0.2734	148	0.231	2661	X-RAY DIFFRACTION	100
3.5284-3.7144	0.2883	132	0.2204	2677	X-RAY DIFFRACTION	100
3.7144-3.947	0.2418	136	0.2085	2659	X-RAY DIFFRACTION	100
3.947-4.2516	0.2197	141	0.1833	2640	X-RAY DIFFRACTION	100
4.2516-4.6791	0.2031	136	0.1516	2703	X-RAY DIFFRACTION	100
4.6791-5.3555	0.2181	145	0.1459	2667	X-RAY DIFFRACTION	100
5.3555-6.7446	0.209	147	0.1884	2704	X-RAY DIFFRACTION	100
6.7446-49.3346	0.2229	160	0.1797	2762	X-RAY DIFFRACTION	100

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°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)
1	1.7348	-0.3846	0.882	0.1044	-0.1835	0.4561	-0.0004	0.0142	0.0104	-0.0056	0.0023	0.0048	-0.0003	0.0015	0.0019	1.002	0.0564	0.012	1.0172	0.0292	1.0545	35.6374	4.8377	21.8027
2	-0.0006	0.0003	-0.0008	0.0011	-0.0028	0.0019	-0.0149	0.0098	-0.0139	0.023	0.0618	0.0222	0.0159	-0.044	-0	0.3827	0.1099	0.2428	0.0765	0.109	0.3732	42.022	-7.6986	28.9224
3	0.0002	0.0002	0.0006	-0.0004	-0.0001	0.0002	-0.0061	-0.0054	0.0055	-0.0169	0.009	0.0032	-0.004	-0.0033	-0	0.0919	-0.0536	-0.0133	0.2011	-0.0995	0.2676	39.7454	-8.2051	10.1325
4	-0.0069	-0.0263	0.0059	0.0046	0.009	0.0018	0.0495	0.0442	0.0908	0.0288	0.1299	0.034	0.0717	0.0179	0	0.2151	0.0218	0.0046	0.1735	-0.1031	0.2336	49.0888	-7.988	17.382
5	-0.0033	-0.0001	0.0038	0.0007	-0.0052	-0.0004	0.0265	0.1038	0.0304	0.0702	0.0642	0.0543	-0.0021	0.0124	-0	0.4722	-0.0962	0.0892	0.327	0.0206	0.2813	44.1381	0.327	10.7365
6	0.0095	0.0155	0.0054	0.0117	0.0112	-0.0002	0.1278	-0.1496	-0.0027	-0.1498	-0.1174	-0.0227	0.0218	0.0003	0	0.4015	0.0733	0.0567	0.2532	0.0375	0.3249	40.9871	-1.4563	44.704
7	0.0181	-0.0024	-0.0009	0.0272	0.003	-0.006	-0.0907	-0.096	0.0112	-0.1098	0.0601	0.0363	-0.0098	0.0265	0	0.1737	0.0182	0.0202	0.1629	-0.02	0.238	33.6492	4.2054	52.2161
8	-0.0004	0.0039	-0.0054	0.0058	-0.0022	-0.0046	-0.0304	0.0303	0.0341	-0.0199	-0.025	0.0299	-0.0408	0.0649	0	0.4191	-0.1463	-0.0979	0.146	0.0524	0.3852	46.0371	7.1338	46.8577
9	0.0025	0.0063	-0.0002	0.0128	0.0012	0.0001	-0.0671	0.0242	0.0238	0.0215	-0.0253	0.0145	-0.0201	0.0301	0	0.292	0.017	-0.0434	0.1466	0.0107	0.399	37.6622	7.9633	53.7076
10	0.003	0.0033	-0.0057	0.0161	0.0009	-0.0017	-0.0424	-0.0609	0.0111	-0.0614	-0.0564	-0.0063	0.0228	-0.0231	-0	0.1228	0.0251	-0.0265	0.1925	0.007	0.1943	30.861	-1.9516	53.7272
11	0.0017	-0.0053	0.0018	0.0212	-0.0069	0.0029	-0.0218	0.002	-0.0075	-0.005	-0.0151	-0.0069	-0.0163	0.0019	0	0.3991	0.0719	0.1366	0.5131	-0.0422	0.5781	9.9082	11.8045	56.5921
12	0.0007	0.0046	0.0041	-0.0001	-0.0007	0.0007	-0.01	-0.0089	0.0086	0.0012	-0.0285	0.0081	-0.027	-0.0078	0	0.0998	-0.1643	0.2106	0.1747	-0.0565	0.2606	5.1184	-2.0294	62.6125
13	0.0009	-0.0025	-0.0009	0	-0.001	0.0016	-0.0099	0.0082	-0.0014	-0.0104	0.0259	0.0105	-0.0052	0.0116	0	0.2899	0.2271	-0.0047	0.2951	-0.0847	0.3719	4.3432	1.9036	43.6719
14	0.0133	0.0041	0.0005	0.0143	0.008	-0.0033	-0.0362	0.0907	0.0589	0.065	-0.0305	-0.0602	0.04	-0.0284	0	0.1908	-0.0097	-0.0257	0.2337	-0.0824	0.2467	10.727	-4.6806	46.6089
15	0.0014	0.0044	-0.0001	0.0053	0.003	0.003	-0.0553	-0.0572	-0.0575	-0.053	0.0551	0.0048	-0.0187	0.0296	-0	0.265	-0.0294	0.0252	0.4399	-0.1086	0.4002	12.5588	-0.7618	53.6891
16	0.0195	0.0262	0.0041	-0.0204	0.0156	0.003	-0.027	-0.001	0.0557	-0.0141	-0.0567	0.081	-0.0017	0.0116	0	0.2488	0.0024	0.0452	0.3802	-0.0011	0.3217	8.3454	3.7019	66.6324
17	0.0021	0.0078	0.0003	0.0003	0.0026	0.0008	0.0093	-0.0147	-0.0178	-0.0048	0.0297	0.0087	-0.0109	0.0139	0	0.4201	-0.2999	0.092	0.4664	-0.0534	0.2745	3.4156	12.0453	96.7716
18	0.0028	0.01	0.0118	0.008	0.0107	0.01	0.0733	0.0385	-0.0037	0.0436	-0.0134	0.1154	-0.0034	0.1391	0	0.2232	-0.244	0.1249	0.5304	-0.0439	0.3145	5.4052	12.8374	82.6396
19	-0.0003	-0.0007	-0.0006	-0	0.0011	0.0065	-0.0041	0.0014	-0.0121	-0.0113	-0.0039	-0.0047	0.0049	0.0052	0	0.6981	0.0682	-0.1695	0.6857	0.0363	0.6933	17.49	-3.4886	78.9706
20	0.0079	0.0075	0.0028	0.0031	0.0042	-0.0025	0.0636	0.038	-0.0063	0.0137	-0.0431	-0.0186	0.0213	0.0884	0	0.3055	-0.3262	0.1025	0.2773	-0.125	0.3393	7.9159	12.7023	88.2997
21	0.0104	0.0123	-0.0031	0.0009	0.0037	0.0004	-0.0069	0.0522	0.0452	0.0424	-0.1592	0.0984	0.0539	0.0679	-0	0.4273	-0.1222	0.0274	0.3424	-0.0314	0.313	-3.5891	10.2483	85.8067
22	0.0053	0.0048	-0.0048	0.0046	-0.0009	-0.0012	0.0159	-0.0595	0.0379	0.0152	0.0052	0.0237	0.0038	0.0554	-0	0.2655	-0.1052	-0.0379	0.2801	0.1018	0.2568	82.5592	-11.3452	25.2946
23	0.0228	-0.0117	0.0308	-0.0121	0.0033	0.0126	-0.0351	0.0043	0.078	0.0221	-0.1099	0.1141	0.0795	0.1101	0	0.2609	-0.0467	-0.0294	0.1699	-0.0468	0.2195	70.1376	-11.5573	24.5775
24	0.0083	-0.0319	0.0046	-0.0234	-0.0108	-0.0255	-0.2161	-0.0208	0.0517	-0.0212	-0.1466	0.0566	0.1219	0.0958	0	0.1005	-0.0901	-0.0352	0.1427	0.0334	0.1124	75.1432	-12.8399	24.8402
25	-0.0283	0.007	-0.0193	-0.0426	-0.031	-0.0083	0.0421	-0.0341	0.064	-0.2223	0.1885	-0.2434	-0.1174	0.0448	-0	0.01	0.2147	-0.1354	0.0981	0.0977	0.1422	105.5083	-12.1165	6.5391
26	0.0006	0.0017	-0.0023	0.0014	-0.0021	0.0071	0.0191	0.0177	-0.0064	0.0198	0.0395	-0.0277	0.008	-0.0032	0	0.2613	0.0426	0.0204	0.232	0.116	0.2272	102.7052	-1.5191	-10.2289
27	0.0219	-0.0231	-0.0109	-0.0016	-0.0393	-0.0003	0.0349	-0.0467	-0.084	-0.0348	-0.0012	-0.071	-0.0907	-0.0921	0	0.1759	0.0275	0.0017	0.1891	0.0217	0.1655	99.6212	-6.9871	6.9005
28	0.0011	-0	0.0006	0.0086	-0.0013	0.0018	-0.0386	-0.0306	0.0303	0.002	-0.0229	-0.0147	0.0112	0.0063	0	0.4112	-0.0528	-0.1135	0.3488	0.0698	0.4161	34.6335	-19.1118	53.4447
29	0.0053	-0.043	0.0216	0.0212	-0.0512	-0.0067	-0.2742	-0.035	-0.0573	-0.0128	-0.2055	0.1269	-0.0731	0.1824	-0	0.2891	0.0322	0.1326	0.0377	-0.0275	0.2511	23.8913	-26.6128	57.1536
30	0.0165	-0.0105	0.0099	0.0132	-0.008	-0.0008	-0.1754	0.1282	-0.0031	0.0096	-0.1365	0.0074	-0.0218	-0.1244	-0	0.1882	-0.1116	0.0593	-0.334	0.0475	0.2492	24.3552	-28.4134	58.8656
31	-0.0111	-0.0045	-0.0108	0.0021	0.0015	0.0021	-0.1296	0.1062	0.0747	-0.0121	-0.0396	0.0094	0.0378	-0.0019	-0	0.1689	-0.0029	0.0812	-0.0009	-0.0159	0.241	28.8021	-27.5135	50.5458
32	-0.0138	-0.0052	-0.0193	-0.0046	-0.0066	-0.0091	0.0052	0.1362	-0.0217	0.1589	0.0028	0.0899	0.0073	0.105	0	0.3506	0.1071	-0.0431	0.3104	-0.0038	0.3112	49.2507	-47.0465	36.2368
33	-0.0659	-0.0024	-0.109	-0.0928	-0.0083	-0.0582	-0.0626	0.5227	0.3147	0.3327	-0.3664	0.1272	-0.1543	0.4994	-0	0.0621	0.0235	-0.0029	-0.0628	-0.394	-0.3938	48.0254	-39.6276	37.8568
34	0.0078	0.0186	-0.0331	-0.0104	0.0131	0.0209	0.039	0.1313	-0.1368	0.2931	-0.1796	0.193	-0.1153	0.0336	-0	-0.0283	-0.0155	-0.0638	0.1563	-0.0331	0.0448	63.7479	-12.586	4.9041
35	-0.0007	0.0002	0.0009	0.0003	0.0017	0.0041	0.1038	0.0269	0.0171	0.0318	0.0687	-0.0475	0.0183	-0.0273	0	0.244	-0.0401	-0.0236	0.4402	0.0716	0.1301	71.1026	-6.6591	-2.5439
36	0.0065	0.0066	0.0075	0.008	0.0072	0.0008	0.0372	0.0603	-0.0163	0.0531	-0.0579	0.0843	0.0176	0.0639	0	0.204	-0.0298	0.0066	0.2231	-0.0433	0.1728	65.8592	-17.3903	11.8217
37	0.0152	-0.0665	0.0166	-0.1549	0.0004	0.0008	-0.1376	0.1372	0.0503	0.0461	0.0273	-0.1435	0.2019	-0.3036	-0	0.1329	0.0724	0.0127	0.1072	0.0573	0.1325	98.0582	-17.6446	-4.2075
38	-0.0008	0.0015	-0.0006	-0.0202	-0.0116	0.0034	-0.058	-0.0009	-0.0111	-0.0564	-0.0984	0.0839	0.0128	-0.0405	0	0.2726	0.296	-0.0667	0.2448	0.2309	-0.0594	104.1549	-21.5022	-10.5023
39	0.0035	0.0029	-0.0025	0.0044	-0.0015	0.0046	-0.0061	0.0077	-0.0078	-0.0387	-0.0345	-0.059	0.0085	-0.0063	-0	0.2119	-0.0226	-0.0592	0.3952	0.0173	0.0645	106.5028	-17.3402	-12.6391
40	0.0043	0.019	-0.041	-0.0102	0.0314	0.0051	0.1808	-0.0721	0.0928	0.089	-0.2809	0.0982	0.003	0.2207	-0	-0.3121	0.2249	-0.2177	0.0618	-0.2041	-0.0729	18.557	-18.1303	36.9949
41	0.0009	0.0003	0.0029	0.0017	0.0001	0.0019	0.0135	-0.0121	0.0278	0.0157	-0.0283	-0.0076	0.0392	0.006	-0	0.3248	-0.0598	-0.0249	0.6304	-0.0505	0.4497	29.3011	-18.2167	29.3056
42	0.0016	0.0056	0.0028	0.008	-0.0043	0.0025	0.1139	0.0146	0.0079	-0.0332	0.0367	0.0982	0.0057	0.0148	0	0.1652	-0.0142	0.0101	0.2944	-0.1047	0.2766	16.7021	-23.5697	42.9672
43	-0.0775	-0.0926	0.0545	-0.026	0.0217	0.0043	0.1013	0.4107	0.169	0.2043	0.3912	0.3267	-0.0787	-0.1602	0	0.5155	0.2583	-0.0824	0.43	-0.2971	-0.0644	39.2973	-45.7545	27.3517
44	-0.0037	0.0001	0.0058	0.0046	0.006	0.0017	0.072	0.0944	0.0049	0.0218	0.0766	-0.0108	0.0075	-0.0199	0	0.7629	0.0317	-0.0822	0.3497	-0.3577	0.5617	42.3542	-55.8163	23.0997
45	-0.0028	-0.0057	-0.0006	0.0012	0.0052	0.0051	-0.0246	0.0007	-0.0028	-0.0239	0.0213	0.0236	0.0025	0.0377	-0	0.3723	0.2734	-0.0581	0.4908	-0.0638	0.277	44.0292	-49.95	17.9326

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 9:10 )	A	9 - 10
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 11:23 )	A	11 - 23
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 24:29 )	A	24 - 29
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 30:67 )	A	30 - 67
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 68:83 )	A	68 - 83
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 84:103 )	A	84 - 103
7	X-RAY DIFFRACTION	7	( CHAIN A AND RESID 104:139 )	A	104 - 139
8	X-RAY DIFFRACTION	8	( CHAIN A AND RESID 140:159 )	A	140 - 159
9	X-RAY DIFFRACTION	9	( CHAIN A AND RESID 160:171 )	A	160 - 171
10	X-RAY DIFFRACTION	10	( CHAIN A AND RESID 172:203 )	A	172 - 203
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 9:11 )	B	9 - 11
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 12:23 )	B	12 - 23
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 24:29 )	B	24 - 29
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 30:58 )	B	30 - 58
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 59:79 )	B	59 - 79
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 80:98 )	B	80 - 98
17	X-RAY DIFFRACTION	17	( CHAIN B AND RESID 99:113 )	B	99 - 113
18	X-RAY DIFFRACTION	18	( CHAIN B AND RESID 114:148 )	B	114 - 148
19	X-RAY DIFFRACTION	19	( CHAIN B AND RESID 149:159 )	B	149 - 159
20	X-RAY DIFFRACTION	20	( CHAIN B AND RESID 160:171 )	B	160 - 171
21	X-RAY DIFFRACTION	21	( CHAIN B AND RESID 172:203 )	B	172 - 203
22	X-RAY DIFFRACTION	22	( CHAIN H AND RESID 1:17 )	H	1 - 17
23	X-RAY DIFFRACTION	23	( CHAIN H AND RESID 18:63 )	H	18 - 63
24	X-RAY DIFFRACTION	24	( CHAIN H AND RESID 64:118 )	H	64 - 118
25	X-RAY DIFFRACTION	25	( CHAIN H AND RESID 119:136 )	H	119 - 136
26	X-RAY DIFFRACTION	26	( CHAIN H AND RESID 137:142 )	H	137 - 142
27	X-RAY DIFFRACTION	27	( CHAIN H AND RESID 143:218 )	H	143 - 218
28	X-RAY DIFFRACTION	28	( CHAIN M AND RESID 1:6 )	M	1 - 6
29	X-RAY DIFFRACTION	29	( CHAIN M AND RESID 7:63 )	M	7 - 63
30	X-RAY DIFFRACTION	30	( CHAIN M AND RESID 64:102 )	M	64 - 102
31	X-RAY DIFFRACTION	31	( CHAIN M AND RESID 103:118 )	M	103 - 118
32	X-RAY DIFFRACTION	32	( CHAIN M AND RESID 119:138 )	M	119 - 138
33	X-RAY DIFFRACTION	33	( CHAIN M AND RESID 139:219 )	M	139 - 219
34	X-RAY DIFFRACTION	34	( CHAIN L AND RESID 1:74 )	L	1 - 74
35	X-RAY DIFFRACTION	35	( CHAIN L AND RESID 75:86 )	L	75 - 86
36	X-RAY DIFFRACTION	36	( CHAIN L AND RESID 87:105 )	L	87 - 105
37	X-RAY DIFFRACTION	37	( CHAIN L AND RESID 106:186 )	L	106 - 186
38	X-RAY DIFFRACTION	38	( CHAIN L AND RESID 187:201 )	L	187 - 201
39	X-RAY DIFFRACTION	39	( CHAIN L AND RESID 202:212 )	L	202 - 212
40	X-RAY DIFFRACTION	40	( CHAIN N AND RESID 1:75 )	N	1 - 75
41	X-RAY DIFFRACTION	41	( CHAIN N AND RESID 76:85 )	N	76 - 85
42	X-RAY DIFFRACTION	42	( CHAIN N AND RESID 86:105 )	N	86 - 105
43	X-RAY DIFFRACTION	43	( CHAIN N AND RESID 106:186 )	N	106 - 186
44	X-RAY DIFFRACTION	44	( CHAIN N AND RESID 187:198 )	N	187 - 198
45	X-RAY DIFFRACTION	45	( CHAIN N AND RESID 199:213 )	N	199 - 213

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