PDB-6mw7: Crystal structure of ATPase module of SMCHD1 bound to ATP

ID or keywords:

Entry

Database: PDB / ID: 6mw7

Title

Crystal structure of ATPase module of SMCHD1 bound to ATP

Components

Structural maintenance of chromosomes flexible hinge domain-containing protein 1

Keywords

HYDROLASE / GHKL-ATPase / epigenetic repressor / Bosma arhinia microphthalmia / fascioscapulohumeral muscular dystrophy type 2

Function / homology

Function and homology information

nose development / Barr body / dosage compensation by inactivation of X chromosome / positive regulation of double-strand break repair via nonhomologous end joining / Hydrolases; Acting on acid anhydrides; In phosphorus-containing anhydrides / chromosome organization / negative regulation of double-strand break repair via homologous recombination / positive regulation of DNA repair / double-strand break repair / site of double-strand break ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.194 Å

Authors

Pedersen, L.C. / Inoue, K. / Kim, S. / Perera, L. / Shaw, N.D.

Funding support

United States, 1items

Citation

Journal: Commun Biol / Year: 2019
Title: A ubiquitin-like domain is required for stabilizing the N-terminal ATPase module of human SMCHD1.
Authors: Pedersen, L.C. / Inoue, K. / Kim, S. / Perera, L. / Shaw, N.D.

History

Deposition	Oct 29, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 11, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 9, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn 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.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6mw7.cif.gz	847.2 KB	Display	PDBx/mmCIF format
PDB format	pdb6mw7.ent.gz	702.2 KB	Display	PDB format
PDBx/mmJSON format	6mw7.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mw/6mw7 ftp://data.pdbj.org/pub/pdb/validation_reports/mw/6mw7	HTTPS FTP

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Related structure data

Similar structure data	4rzm-3 3inn-d 3ueo-d 4bxj-1 2pqk-3 6puz-d 6xi2-1 3mjk-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

Deposited unit

A: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

B: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

C: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

D: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

hetero molecules

263 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

B: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

hetero molecules

defined by author&software
Evidence: gel filtration, DSF, cross-linking, also support dimerization
132 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

D: Structural maintenance of chromosomes flexible hinge domain-containing protein 1

hetero molecules

defined by author&software
132 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	108.756, 148.012, 191.138
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Structural maintenance of chromosomes flexible hinge domain-containing protein 1 / SMC hinge domain-containing protein 1 Mass: 65246.504 Da / Num. of mol.: 4 / Fragment: residues 24-580 / Mutation: E147A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: SMCHD1, KIAA0650 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): Rosetta2(DE3) References: UniProt: A6NHR9, Hydrolases; Acting on acid anhydrides; In phosphorus-containing anhydrides

#1: Protein

Structural maintenance of chromosomes flexible hinge domain-containing protein 1 / SMC hinge domain-containing protein 1

Mass: 65246.504 Da / Num. of mol.: 4 / Fragment: residues 24-580 / Mutation: E147A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: SMCHD1, KIAA0650 / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): Rosetta2(DE3)
References: UniProt: A6NHR9, Hydrolases; Acting on acid anhydrides; In phosphorus-containing anhydrides

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Non-polymers , 5 types, 937 molecules

#2: Chemical	ChemComp-ATP / ADENOSINE-5'-TRIPHOSPHATE Mass: 507.181 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₃P₃ / Comment: ATP, energy-carrying molecule*YM
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 927 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.97 Å³/Da / Density % sol: 58.57 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 25 mM Bis Tris Propane pH 6.8, 50mM Ammonium sulfate, 5% glycerol, 7.5% PEG 8000, 5mM DTT

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Data collection

Diffraction	Mean temperature: 173 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 0.97625 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 5, 2018
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97625 Å / Relative weight: 1
Reflection	Resolution: 2.2→50 Å / Num. obs: 153427 / % possible obs: 97.4 % / Redundancy: 9.1 % / R_pim(I) all: 0.039 / R_sym value: 0.12 / Net I/σ(I): 4.1
Reflection shell	Resolution: 2.2→2.24 Å / Redundancy: 7 % / Mean I/σ(I) obs: 1.2 / Num. unique obs: 6560 / CC_1/2: 0.841 / R_pim(I) all: 0.287 / R_sym value: 0.799 / % possible all: 84.2

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Processing

Software

Name	Version	Classification
PHENIX	(1.10.1_2155)	refinement
HKL-2000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2.194→47.785 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 27.38 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2301	7708	5.04 %	random selection
R_work	0.1965	-	-	-
obs	0.1982	152943	96.93 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.194→47.785 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16207	0	134	927	17268

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	16735
X-RAY DIFFRACTION	f_angle_d	0.664	22706
X-RAY DIFFRACTION	f_dihedral_angle_d	15.044	6098
X-RAY DIFFRACTION	f_chiral_restr	0.048	2486
X-RAY DIFFRACTION	f_plane_restr	0.004	2919

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 (%)
2.194-2.219	0.3541	229	0.3308	3780	X-RAY DIFFRACTION	77
2.219-2.2451	0.3811	210	0.3223	4372	X-RAY DIFFRACTION	88
2.2451-2.2724	0.3581	249	0.3038	4411	X-RAY DIFFRACTION	90
2.2724-2.3012	0.3146	242	0.2935	4597	X-RAY DIFFRACTION	93
2.3012-2.3315	0.2886	264	0.2856	4682	X-RAY DIFFRACTION	95
2.3315-2.3634	0.304	239	0.2869	4801	X-RAY DIFFRACTION	96
2.3634-2.3972	0.3033	262	0.2722	4854	X-RAY DIFFRACTION	99
2.3972-2.433	0.2928	274	0.2682	4909	X-RAY DIFFRACTION	99
2.433-2.471	0.2946	240	0.2575	4857	X-RAY DIFFRACTION	97
2.471-2.5115	0.2938	251	0.2559	4671	X-RAY DIFFRACTION	95
2.5115-2.5548	0.2823	274	0.2395	4921	X-RAY DIFFRACTION	99
2.5548-2.6012	0.2413	239	0.236	4966	X-RAY DIFFRACTION	100
2.6012-2.6513	0.2673	259	0.2333	4972	X-RAY DIFFRACTION	100
2.6513-2.7054	0.2478	242	0.229	4944	X-RAY DIFFRACTION	100
2.7054-2.7642	0.2465	306	0.2245	4889	X-RAY DIFFRACTION	100
2.7642-2.8285	0.2528	259	0.218	4981	X-RAY DIFFRACTION	100
2.8285-2.8992	0.2327	272	0.2128	4944	X-RAY DIFFRACTION	100
2.8992-2.9776	0.2537	257	0.211	4983	X-RAY DIFFRACTION	100
2.9776-3.0652	0.2359	261	0.198	4972	X-RAY DIFFRACTION	100
3.0652-3.1641	0.2394	270	0.2077	4934	X-RAY DIFFRACTION	100
3.1641-3.2772	0.2455	241	0.2048	5018	X-RAY DIFFRACTION	100
3.2772-3.4084	0.2385	258	0.1968	4981	X-RAY DIFFRACTION	100
3.4084-3.5634	0.1858	277	0.1793	4918	X-RAY DIFFRACTION	99
3.5634-3.7512	0.1904	221	0.1704	4699	X-RAY DIFFRACTION	93
3.7512-3.9862	0.2053	251	0.1636	5021	X-RAY DIFFRACTION	100
3.9862-4.2938	0.1713	255	0.1488	5026	X-RAY DIFFRACTION	100
4.2938-4.7255	0.1631	258	0.1416	5086	X-RAY DIFFRACTION	100
4.7255-5.4085	0.1967	281	0.1526	5053	X-RAY DIFFRACTION	100
5.4085-6.811	0.2527	277	0.1855	5067	X-RAY DIFFRACTION	99
6.811-47.7958	0.2314	290	0.1852	4926	X-RAY DIFFRACTION	93

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	4.8323	0.9455	2.0724	3.1198	0.1397	7.6373	-0.2976	0.9381	-0.1074	-0.4195	0.2905	0.0707	0.3665	0.248	-0.0206	0.7505	-0.0515	-0.0669	0.6487	0.0086	0.4024	22.1066	51.981	44.3088
2	5.2862	2.632	5.9467	1.3196	2.9674	6.6944	-0.7736	1.0177	-0.1257	-1.9008	0.9096	1.3585	-0.9992	-0.5436	-0.1018	1.0923	-0.2256	-0.3055	1.1435	0.0909	0.6464	17.6512	42.4272	35.4664
3	7.2598	2.139	1.8859	2.4261	1.8879	5.7678	0.092	0.2137	-0.2255	-0.4779	0.0123	0.5334	1.0207	-0.7947	-0.0944	0.8225	-0.1627	-0.0641	0.5923	-0.0357	0.4612	15.7158	48.6232	50.8541
4	0.385	0.6575	0.7174	3.4549	1.7766	1.834	-0.0188	-0.0226	0.0035	-0.1144	-0.0579	0.3055	0.0517	-0.1877	0.068	0.3646	0.0042	-0.0341	0.3049	0.0385	0.3706	25.8835	75.4251	81.2431
5	5.1071	-0.4798	0.9474	3.0215	-0.1562	2.8983	0.13	0.2064	0.6105	-0.0864	-0.053	-0.0654	-0.6266	-0.1001	-0.012	0.5504	-0.0208	0.0629	0.279	0.012	0.3777	28.1377	96.3591	83.7331
6	1.1647	-0.2663	-1.0531	8.5615	1.6461	3.0478	0.0519	-0.0704	-0.0033	-0.5438	0.1623	-0.5381	-0.1505	0.5688	-0.1618	0.3442	0.0021	0.0075	0.3627	-0.001	0.3514	39.1316	81.3024	76.3043
7	0.3818	-0.123	0.2756	1.4507	0.0881	2.2848	0.0748	0.0507	0.143	-0.4615	-0.0552	0.1262	-0.3342	-0.1079	-0.0018	0.4812	0.0251	-0.0244	0.3274	0.0233	0.4118	27.4366	88.885	75.6108
8	0.6212	-0.246	1.1161	1.8479	-1.5869	2.5423	-0.0735	-0.296	0.11	0.2263	0.1367	0.0469	-0.3816	-0.232	-0.0501	0.3538	-0.0212	0.0098	0.3973	-0.0418	0.3795	33.8023	87.1634	104.4597
9	1.838	-0.3718	1.3895	2.0546	-0.3887	3.9801	0.0601	-0.2326	-0.1483	0.1914	0.0214	-0.0769	0.2927	-0.0885	-0.0567	0.2546	-0.0119	-0.0137	0.3406	0.029	0.3447	37.7885	71.5814	105.8041
10	3.894	-2.0442	-2.052	2.8023	1.7958	2.1157	-0.1041	-0.5189	-0.0547	0.21	0.0418	-0.0335	-0.0177	0.2605	0.0682	0.4331	0.0056	-0.0288	0.6191	0.0182	0.3561	44.0982	77.8518	122.4274
11	3.6035	2.6199	-1.2117	4.0473	-0.3673	3.8035	-0.074	0.5972	-0.0367	-1.0589	0.1745	-0.3872	-0.6871	0.5839	-0.0848	0.9968	-0.0502	0.1138	0.5916	0.0016	0.4858	40.7577	89.2995	52.9868
12	3.2488	2.5507	-1.5301	4.1033	-0.4811	3.1199	0.0738	-0.2204	0.0792	0.1489	-0.1082	0.202	0.1049	0.0112	0.0377	0.3772	0.0755	-0.0327	0.2769	0.0143	0.3792	23.2624	56.8686	84.5821
13	1.6706	0.4886	-0.2277	3.6768	-0.2898	2.4429	0.0709	0.1258	-0.1089	-0.3113	-0.0504	0.1351	0.2527	-0.0161	-0.0434	0.4116	-0.0004	-0.04	0.2739	-0.0278	0.2967	23.1844	51.2065	76.2536
14	5.0195	0.9984	-2.8727	2.7556	-1.1549	4.4119	0.1579	0.4156	0.236	-0.2123	0.0205	0.5497	0.0174	-0.652	-0.1823	0.3977	-0.046	-0.0757	0.317	-0.027	0.3843	15.8754	59.2545	82.5388
15	4.9724	2.4873	0.3286	4.2463	-0.0233	2.4032	-0.0455	0.2136	-0.0806	-0.4327	0.1013	-0.0869	0.27	0.0185	-0.0392	0.6645	0.0341	0.0103	0.311	-0.0099	0.3277	29.2822	53.3166	65.89
16	9.3745	-0.2281	0.1848	2.5544	1.4464	3.6418	-0.2858	-0.1137	-0.3757	-0.4909	0.1021	-0.0696	0.3842	0.1273	0.1809	0.7619	0.0318	0.0404	0.3352	0.0095	0.438	29.7199	38.2285	70.7366
17	3.4249	-0.4167	-1.4946	2.5397	0.2476	4.3223	0.057	-0.3411	0.0456	0.2936	-0.0714	0.0535	0.2662	0.0938	0.0232	0.4313	-0.0239	-0.012	0.2255	0.012	0.3558	23.0444	48.6463	91.1364
18	1.558	-0.7096	-2.0579	2.2422	1.6341	2.9895	-0.0689	-0.1457	0.0517	0.4766	-0.0023	0.2784	0.3955	-0.0362	0.1021	0.5486	-0.0674	0.0383	0.4015	0.0055	0.4805	14.4769	50.9896	103.044
19	1.4595	0.0236	-1.0317	2.1837	-0.5728	5.7591	0.1134	-0.1646	0.1587	0.4669	-0.0217	0.5454	-0.4779	-0.4412	-0.0564	0.4639	-0.007	0.0816	0.4345	-0.0449	0.5721	9.9641	66.1155	102.5524
20	2.7867	-0.6041	2.9334	1.7403	-0.5124	3.063	0.1467	-0.4056	0.3306	0.0842	0.1527	0.8819	0.0049	-1.0567	-0.2711	0.8421	-0.0224	0.3127	0.8434	-0.0151	0.8491	-1.3203	60.5995	115.5694
21	6.2152	0.5661	-1.5829	3.0293	0.7454	5.1262	-0.1496	0.8039	0.1609	-0.343	0.1912	-0.1676	-0.4135	0.3833	-0.056	0.8125	-0.1348	0.0724	0.6501	0.0283	0.4221	-19.2371	97.5926	79.7424
22	2.1364	-1.7915	1.2517	7.7261	-6.0074	4.541	-0.0578	0.346	0.096	-0.2633	-0.2215	-0.4806	-0.1842	0.1743	0.1121	0.484	-0.0202	0.03	0.3068	-0.03	0.318	-25.6401	84.8554	98.9131
23	6.9831	5.0597	0.6685	5.7718	0.6146	0.7922	0.0635	-0.0665	0.1766	0.0253	-0.0864	-0.2378	0.0674	0.0238	-0.0113	0.4225	0.0548	-0.0334	0.3256	-0.008	0.3767	-28.8506	67.0761	122.2954
24	9.8172	-0.9652	-1.7965	3.4292	0.6902	3.246	0.1572	0.1925	-1.071	-0.3146	-0.1203	-0.0688	0.2533	0.0589	0.0006	0.4582	-0.03	-0.0783	0.2786	-0.0036	0.4557	-30.708	51.0787	116.8533
25	4.7614	3.0959	0.0243	2.036	-0.3622	5.5032	-0.1883	-0.1252	-0.1717	-0.537	0.1692	0.1139	-0.2503	-0.6013	0.0765	0.408	0.0202	-0.0049	0.2206	-0.0484	0.3111	-36.1267	57.5936	110.1808
26	0.9956	-0.3697	0.0769	0.6413	-0.0722	3.0369	0.0998	-0.0107	-0.0825	-0.1867	0.0026	0.1355	0.0767	-0.4173	-0.0609	0.3886	-0.0355	-0.0395	0.3501	0.0113	0.3911	-39.324	67.0653	112.4044
27	0.9401	-0.0129	0.1637	3.7085	0.0159	1.2926	-0.0672	0.0498	-0.269	-0.5388	0.0626	-0.2108	0.3214	0.1166	0.0225	0.6768	0.0349	0.0318	0.3773	-0.054	0.4348	-28.0331	56.35	100.4861
28	2.6304	-0.9094	-0.7474	2.0335	0.5229	5.5085	0.0886	-0.2984	-0.1285	0.1107	0.0316	-0.2083	0.1295	0.1013	-0.1142	0.3492	-0.0486	-0.0634	0.2298	0.0279	0.4089	-29.4082	58.1699	125.8062
29	0.6307	-0.0839	0.0391	2.6191	0.3535	2.7608	0.012	-0.3934	-0.1441	0.2678	0.1065	-0.0165	-0.0569	-0.1105	-0.0973	0.3177	-0.0453	-0.057	0.4684	0.0696	0.3674	-35.1851	63.275	138.3164
30	1.1884	-0.1335	0.6344	1.54	-0.8886	4.5096	-0.0415	-0.5282	0.0986	0.5548	0.1396	0.2107	-0.6147	-0.7654	-0.0878	0.5795	0.0877	0.0162	0.6446	-0.0211	0.4064	-41.4531	75.2054	144.566
31	3.9354	0.2156	0.0244	3.2995	-0.5112	2.9215	-0.0371	0.6166	0.007	-0.9985	0.0809	0.1557	0.3845	-0.4426	-0.0384	1.0298	-0.0548	-0.1477	0.7153	-0.0392	0.5165	-45.6442	57.6303	82.4194
32	1.652	1.1284	0.9785	5.9317	3.7748	4.452	0.0892	0.0586	-0.1143	-0.2358	-0.035	0.0628	0.1422	-0.2894	-0.041	0.5446	-0.0229	-0.0303	0.3358	0.0548	0.3604	-37.8866	68.9186	101.6709
33	6.8629	-0.9276	-0.315	3.5229	0.0115	2.5699	0.1255	0.2065	0.2483	0.1071	-0.0757	-0.1491	-0.2507	0.0048	-0.0502	0.4242	-0.002	-0.0072	0.2457	-0.0203	0.2875	-24.2508	100.8655	116.1632
34	1.0108	0.3979	0.8501	1.5691	-0.0286	2.6427	0.0052	0.1669	-0.0458	-0.2996	0.0352	-0.1702	-0.0942	0.1908	-0.0158	0.4608	-0.0039	0.0338	0.2949	-0.0099	0.3702	-23.7897	91.7086	105.1808
35	6.9243	-1.1803	-0.3568	3.1367	-0.846	2.6312	-0.306	-0.0689	0.1411	-0.2107	0.1097	-0.1121	-0.1678	-0.1916	0.1404	0.7618	0.0072	-0.0597	0.3678	0.0226	0.4931	-31.0768	109.5511	102.9189
36	3.1867	-0.7751	1.0787	2.1162	-0.2958	2.8702	0.0534	-0.2987	0.074	0.3226	-0.0371	-0.1525	-0.2003	-0.0967	-0.0117	0.5102	0.0002	-0.0015	0.2349	-0.0092	0.3742	-24.2313	99.4132	123.7865
37	1.2084	-0.7003	1.1194	1.8613	-1.4196	1.4807	-0.248	-0.251	0.0352	0.6084	0.1544	-0.3552	-0.3242	-0.072	0.1152	0.7583	0.0079	-0.1489	0.4001	-0.046	0.5113	-15.6668	96.8351	135.2606
38	1.7113	-0.4214	0.7727	2.9944	-0.1391	3.8511	-0.1289	-0.2395	-0.0698	0.6394	0.0991	-0.5409	0.0577	0.2997	0.0081	0.5001	0.0335	-0.1154	0.3826	0.0085	0.5106	-10.8253	81.9564	135.1424
39	4.1474	-4.9732	-3.1742	9.1956	-1.4564	2.0009	0.1199	-3.1842	0.6452	1.9218	0.1283	-2.3005	0.3349	2.5231	-0.0704	0.7618	0.1025	-0.394	1.2236	0.0495	1.213	5.0468	78.386	142.2782
40	4.735	-0.3824	-1.6419	5.3124	1.3925	5.442	-0.3812	-0.5241	0.1141	1.2674	0.228	-0.996	-0.3531	1.082	0.1419	1.0522	0.0679	-0.4515	0.6951	-0.0713	0.8056	-1.793	88.8642	150.6899

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 25:65)
2	X-RAY DIFFRACTION	2	(chain A and resid 66:69)
3	X-RAY DIFFRACTION	3	(chain A and resid 70:111)
4	X-RAY DIFFRACTION	4	(chain A and resid 112:157)
5	X-RAY DIFFRACTION	5	(chain A and resid 158:181)
6	X-RAY DIFFRACTION	6	(chain A and resid 182:221)
7	X-RAY DIFFRACTION	7	(chain A and resid 222:339)
8	X-RAY DIFFRACTION	8	(chain A and resid 340:465)
9	X-RAY DIFFRACTION	9	(chain A and resid 466:547)
10	X-RAY DIFFRACTION	10	(chain A and resid 548:578)
11	X-RAY DIFFRACTION	11	(chain B and resid 26:119)
12	X-RAY DIFFRACTION	12	(chain B and resid 120:164)
13	X-RAY DIFFRACTION	13	(chain B and resid 165:206)
14	X-RAY DIFFRACTION	14	(chain B and resid 207:249)
15	X-RAY DIFFRACTION	15	(chain B and resid 250:291)
16	X-RAY DIFFRACTION	16	(chain B and resid 292:316)
17	X-RAY DIFFRACTION	17	(chain B and resid 317:372)
18	X-RAY DIFFRACTION	18	(chain B and resid 373:464)
19	X-RAY DIFFRACTION	19	(chain B and (resid 465:495 or resid 499:548))
20	X-RAY DIFFRACTION	20	(chain B and resid 549:574)
21	X-RAY DIFFRACTION	21	(chain C and resid 25:107)
22	X-RAY DIFFRACTION	22	(chain C and resid 108:128)
23	X-RAY DIFFRACTION	23	(chain C and resid 129:157)
24	X-RAY DIFFRACTION	24	(chain C and resid 158:177)
25	X-RAY DIFFRACTION	25	(chain C and resid 178:192)
26	X-RAY DIFFRACTION	26	(chain C and resid 193:257)
27	X-RAY DIFFRACTION	27	(chain C and resid 258:316)
28	X-RAY DIFFRACTION	28	(chain C and resid 317:372)
29	X-RAY DIFFRACTION	29	(chain C and resid 373:480)
30	X-RAY DIFFRACTION	30	(chain C and resid 481:577)
31	X-RAY DIFFRACTION	31	(chain D and resid 26:87)
32	X-RAY DIFFRACTION	32	(chain D and resid 88:138)
33	X-RAY DIFFRACTION	33	(chain D and resid 139:181)
34	X-RAY DIFFRACTION	34	(chain D and resid 182:290)
35	X-RAY DIFFRACTION	35	(chain D and resid 291:316)
36	X-RAY DIFFRACTION	36	(chain D and resid 317:372)
37	X-RAY DIFFRACTION	37	(chain D and resid 373:446)
38	X-RAY DIFFRACTION	38	(chain D and resid 463:551)
39	X-RAY DIFFRACTION	39	(chain D and resid 552:555)
40	X-RAY DIFFRACTION	40	(chain D and resid 556:572)

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