PDB-5yef: Crystal structure of CTCF ZFs2-8-Hs5-1aE

ID or keywords:

Entry

Database: PDB / ID: 5yef

Title

Crystal structure of CTCF ZFs2-8-Hs5-1aE

Components

(DNA (27-MER)) x 2
Transcriptional repressor CTCF

Keywords

DNA BINDING PROTEIN/DNA / zinc fingers / insulators / enhancers / promoters / 3D genome / topological domains / contact loops / higher-order chromatin structure / DNA BINDING PROTEIN-DNA complex

Function / homology

Function and homology information

chromatin loop anchoring activity / chromatin insulator sequence binding / regulation of centromeric sister chromatid cohesion / genomic imprinting / protein localization to chromosome, centromeric region / chromatin looping / negative regulation of gene expression via chromosomal CpG island methylation / chromosome, centromeric region / condensed chromosome / epigenetic regulation of gene expression ...
Similarity search - Function

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.807 Å

Authors

Yin, M. / Wang, J. / Wang, M. / Li, X. / Wang, Y.

Funding support

China, 7items

Organization	Grant number	Country
National Natural Science Foundation of China	31630015	China
National Natural Science Foundation of China	91440201	China
National Natural Science Foundation of China	31571335	China
National Natural Science Foundation of China	31400640	China
National Natural Science Foundation of China	31630039	China
National Natural Science Foundation of China	91640118	China
National Natural Science Foundation of China	31470820	China

Citation

Journal: Cell Res. / Year: 2017
Title: Molecular mechanism of directional CTCF recognition of a diverse range of genomic sites
Authors: Yin, M. / Wang, J. / Wang, M. / Li, X. / Zhang, M. / Wu, Q. / Wang, Y.

History

Deposition	Sep 17, 2017	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Nov 29, 2017	Provider: repository / Type: Initial release
Revision 1.1	Dec 25, 2019	Group: Derived calculations Category: pdbx_struct_assembly_gen / pdbx_struct_assembly_prop Item: _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_assembly_prop.value
Revision 1.2	Mar 27, 2024	Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2 Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5yef.cif.gz	512 KB	Display	PDBx/mmCIF format
PDB format	pdb5yef.ent.gz	415.9 KB	Display	PDB format
PDBx/mmJSON format	5yef.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/ye/5yef ftp://data.pdbj.org/pub/pdb/validation_reports/ye/5yef	HTTPS FTP

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Related structure data

Related structure data	5yegC 5yehC 5yelC C: citing same article (ref.)
Similar structure data	4jdz-d 4yo0-d 3l34-d 3lzb-d 5uy3-d 4dvy-d 5gty-1 3ikc-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) 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

Related structure data

5yegC

5yehC

5yelC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
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PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: Transcriptional repressor CTCF

C: DNA (27-MER)

D: DNA (27-MER)

B: Transcriptional repressor CTCF

E: DNA (27-MER)

F: DNA (27-MER)

G: Transcriptional repressor CTCF

H: DNA (27-MER)

I: DNA (27-MER)

J: Transcriptional repressor CTCF

K: DNA (27-MER)

L: DNA (27-MER)

hetero molecules

163 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Transcriptional repressor CTCF

C: DNA (27-MER)

D: DNA (27-MER)

hetero molecules

defined by author&software
Evidence: gel filtration
40.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Transcriptional repressor CTCF

E: DNA (27-MER)

F: DNA (27-MER)

hetero molecules

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

3

G: Transcriptional repressor CTCF

H: DNA (27-MER)

I: DNA (27-MER)

hetero molecules

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

4

J: Transcriptional repressor CTCF

K: DNA (27-MER)

L: DNA (27-MER)

hetero molecules

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

Unit cell

Length a, b, c (Å)	90.115, 143.064, 90.233
Angle α, β, γ (deg.)	90.00, 119.69, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Transcriptional repressor CTCF / 11-zinc finger protein / CCCTC-binding factor / CTCFL paralog Mass: 23556.379 Da / Num. of mol.: 4 / Fragment: UNP residues 292-490 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CTCF / Production host: Escherichia coli (E. coli) / References: UniProt: P49711
#2: DNA chain	DNA (27-MER) Mass: 8268.321 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain	DNA (27-MER) Mass: 8639.581 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#4: Chemical	... ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 24 / Source method: obtained synthetically / Formula: Zn

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.13 Å³/Da / Density % sol: 60.71 %
Crystal grow	Temperature: 289 K / Method: evaporation Details: 0.1 M Bis-tris pH 5.6-6.0, 0.2 M Sodium chloride and 17-24% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL17U1 / Wavelength: 0.9792 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 15, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2.81→45.14 Å / Num. obs: 45830 / % possible obs: 99.9 % / Redundancy: 5.7 % / R_merge(I) obs: 0.095 / R_pim(I) all: 0.045 / Net I/σ(I): 19.3
Reflection shell	Resolution: 2.81→2.86 Å / Redundancy: 5.6 % / R_merge(I) obs: 0.628 / Mean I/σ(I) obs: 3.44 / R_pim(I) all: 0.359 / % possible all: 100

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Processing

Software

Name	Version	Classification
PHENIX	(1.12_2829: ???)	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.807→45.057 Å / SU ML: 0.47 / Cross valid method: THROUGHOUT / σ(F): 1.38 / Phase error: 30.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2536	2455	5.14 %
R_work	0.2238	-	-
obs	0.2253	45830	98.5 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.807→45.057 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5311	4396	24	0	9731

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	10377
X-RAY DIFFRACTION	f_angle_d	1.333	14906
X-RAY DIFFRACTION	f_dihedral_angle_d	26.591	5412
X-RAY DIFFRACTION	f_chiral_restr	0.064	1612
X-RAY DIFFRACTION	f_plane_restr	0.009	1155

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 (%)
2.8074-2.8614	0.4401	95	0.3983	2110	X-RAY DIFFRACTION	83
2.8614-2.9198	0.4472	166	0.3894	2555	X-RAY DIFFRACTION	100
2.9198-2.9833	0.3796	124	0.364	2524	X-RAY DIFFRACTION	100
2.9833-3.0527	0.3785	123	0.34	2539	X-RAY DIFFRACTION	100
3.0527-3.129	0.4049	140	0.3205	2602	X-RAY DIFFRACTION	100
3.129-3.2136	0.3358	114	0.3125	2541	X-RAY DIFFRACTION	100
3.2136-3.3081	0.2837	109	0.298	2483	X-RAY DIFFRACTION	97
3.3081-3.4148	0.3398	155	0.2996	2459	X-RAY DIFFRACTION	98
3.4148-3.5368	0.3236	166	0.2594	2499	X-RAY DIFFRACTION	99
3.5368-3.6784	0.2249	152	0.2228	2517	X-RAY DIFFRACTION	99
3.6784-3.8457	0.2551	94	0.2227	2612	X-RAY DIFFRACTION	100
3.8457-4.0484	0.2164	83	0.218	2603	X-RAY DIFFRACTION	100
4.0484-4.3018	0.1972	144	0.2037	2541	X-RAY DIFFRACTION	100
4.3018-4.6336	0.2464	148	0.1852	2528	X-RAY DIFFRACTION	100
4.6336-5.0994	0.2408	164	0.1906	2560	X-RAY DIFFRACTION	100
5.0994-5.8359	0.1997	169	0.1841	2525	X-RAY DIFFRACTION	100
5.8359-7.3475	0.2194	171	0.2064	2533	X-RAY DIFFRACTION	100
7.3475-45.0628	0.2232	138	0.1799	2590	X-RAY DIFFRACTION	99

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	6.9297	0.7122	-1.0363	4.4445	0.0279	2.0309	0.5072	0.6016	-0.4417	-1.4167	0.3403	-0.1267	0.756	-0.4721	-0.6423	1.7378	-0.4699	-0.503	1.0206	0.259	0.7625	-30.9103	-17.3193	52.1799
2	2.5737	0.9247	0.2548	2.9215	-1.7627	4.9718	0.7906	-0.6557	0.1863	-0.0852	0.5968	2.1638	0.5612	-0.6928	-0.8024	0.8021	-0.0488	-0.1156	1.4437	0.5391	1.3436	-42.7174	-15.0428	70.6491
3	2.3434	1.1452	-0.9617	3.6162	2.2122	4.9398	0.0273	0.1912	0.6023	-0.1193	-0.2335	1.2483	0.8767	-1.0294	-0.2248	0.5652	-0.1367	-0.0866	1.3617	0.7362	1.3611	-36.0386	-33.144	79.6075
4	0.974	1.3692	-0.0863	2.3097	0.4234	3.0049	0.1109	-0.3025	-0.6036	-0.1237	0.2251	-0.0178	-0.3038	-0.3727	-0.3138	0.3788	0.181	-0.0666	0.6502	0.1087	0.6694	-14.736	-28.9464	78.0828
5	5.7955	-0.4607	-2.052	3.4849	-0.258	6.7778	0.3107	-0.5595	0.1078	-0.1749	-0.3574	-0.241	-0.986	0.693	-0.4261	0.9657	0.1321	0.2104	0.5652	-0.0053	0.5494	-18.4578	-10.759	93.4636
6	6.1978	1.6216	-1.4039	4.2185	3.6773	6.2502	0.4492	0.1859	0.2224	-0.3397	-0.0041	-0.244	-0.5592	0.5107	-0.2189	1.0653	0.1164	0.1788	0.6587	0.0042	0.514	-19.9545	-6.1595	112.3033
7	1.4994	0.468	0.7879	0.8834	2.4585	7.0135	-0.0591	0.9079	-1.0953	-0.7375	-0.0556	-0.6385	-0.498	0.5449	-0.2157	2.5857	0.7855	-0.7327	2.9491	-0.0963	1.5486	-45.666	-24.39	41.3227
8	2.204	-0.5346	0.159	3.549	-1.8077	4.9619	0.1364	-0.3285	-0.5368	-0.2089	0.8548	0.168	-0.3465	-1.0904	-0.7611	0.5754	0.0012	0.047	0.6472	0.0833	0.5789	-26.2154	-24.145	82.0644
9	1.9151	0.6089	0.3716	1.3146	0.4287	1.3779	0.1082	-0.5256	-0.4032	0.7692	0.0862	-0.0447	0.1469	-0.2125	-0.0504	0.839	0.1141	-0.0541	0.6031	0.0922	0.5242	-16.2154	-24.0241	98.9765
10	2.0795	-1.5772	0.2781	2.7124	-1.0876	1.631	0.0162	-0.6038	-1.2299	-1.6988	1.5342	1.9006	0.7876	-0.563	-0.2673	0.8159	-0.2471	-0.2489	0.8715	0.2061	0.7999	-32.6626	-23.3736	69.8925
11	3.601	-0.3887	3.5273	0.4125	-1.1901	5.2312	0.301	0.221	-1.1764	0.0452	0.5249	0.8781	0.5387	-1.6286	-0.4387	2.098	-0.8998	-1.3681	2.0128	0.5015	1.3167	-49.2118	-28.0633	49.9021
12	1.2994	0.4622	-0.4781	0.4331	-0.7944	1.7206	0.6675	0.5434	0.9272	-0.5571	0.2625	-0.4106	-0.8641	0.0557	-0.3243	2.4217	-0.1708	-0.3974	2.069	0.0675	1.4431	-52.0858	-18.4404	39.0809
13	3.3545	-2.375	0.5207	4.0216	0.0986	0.1947	0.8629	-1.0947	0.2403	1.0596	0.0773	-0.4258	0.2094	-0.0808	-0.3949	1.5998	0.3592	-0.343	1.2827	-0.3116	0.9498	-69.3385	-18.6421	104.2273
14	5.2435	-1.7724	2.6444	5.5031	2.454	3.6127	0.584	0.2327	0.7911	0.7061	0.1104	-1.5208	0.7503	1.1924	-0.881	0.5955	-0.1101	-0.1586	0.654	-0.0892	1.2852	-58.5516	-13.4457	86.6021
15	3.8371	-1.8052	-1.148	1.868	2.2494	5.5837	0.1012	0.5215	0.0206	0.1077	0.2698	-1.6534	0.2892	0.8286	-0.3784	0.4653	-0.0346	0.0152	0.7547	-0.0917	1.1038	-61.8844	-31.3827	76.0392
16	2.629	-0.8679	0.2109	4.0784	-2.2053	6.2105	0.901	-0.7485	-0.5259	0.9001	0.2013	0.633	-0.4542	-0.6643	-0.2321	4.5684	-1.0371	-1.712	2.6881	0.3929	2.4623	-54.6201	-25.3225	114.6165
17	3.5408	2.9928	1.8564	4.445	-1.1531	4.8909	-0.4421	0.0153	0.1076	1.1706	-0.0602	-0.7183	-0.9837	0.2407	-0.0734	1.4102	0.1179	-0.8949	1.5719	-0.655	1.3413	-54.7686	-23.9794	96.4144
18	1.3884	0.1581	-0.4965	3.3074	-0.1167	2.9975	0.1446	0.5364	-0.5618	0.2058	0.4112	0.3424	-0.1748	-0.0036	-0.5692	0.4429	0.0108	-0.1092	0.641	0.0011	0.5796	-76.5431	-24.6495	69.5729
19	1.1005	0.5125	0.8101	3.2753	-0.0257	0.6528	0.0716	0.1457	0.685	-0.0324	0.1898	0.2378	-0.8397	-0.1932	-0.1067	1.5596	0.1922	-0.6091	2.1039	0.0613	1.4965	-90.7013	-19.8208	46.3093
20	2.0138	-0.4474	-0.2246	2.6991	0.0964	1.7962	0.1259	1.1373	-0.3565	-0.9008	-0.1689	0.4283	0.2132	0.7887	-0.0407	0.5769	0.0725	-0.0675	0.811	-0.0356	0.4124	-82.3965	-24.2385	56.1195
21	0.9978	-0.9096	-0.716	2.3323	2.1334	4.2672	0.321	-0.242	0.5794	0.125	-0.0712	-1.3155	-0.0761	-0.3211	0.0529	0.2897	0.0093	-0.0579	0.5782	-0.0535	0.7296	-67.3723	-21.993	76.5469
22	6.4998	-2.7329	1.0936	4.5164	-0.5424	3.4376	0.5601	-0.8159	-0.7909	1.3051	1.0828	-0.6082	-0.0356	0.4828	-0.3675	1.4425	0.3086	-0.4414	0.7664	0.2798	0.8267	-66.6804	-24.0192	95.4643
23	6.4133	0.0699	2.2725	0.0819	-0.3349	2.1799	0.1459	-0.4996	-0.123	0.1493	0.1044	-0.5804	0.3745	0.7332	0.2283	2.9818	0.3618	-3.0139	2.5491	0.2774	1.9965	-50.1455	-27.687	105.2607
24	0.8232	0.7832	-1.3532	0.7507	-1.3114	2.3002	0.2352	0.0106	0.3402	0.2881	0.0671	0.1328	-0.3731	-0.4134	-0.1055	4.2836	-0.5831	-1.2811	4.7369	0.079	2.8662	-48.9553	-18.5277	117.7409
25	0.7773	0.1915	0.7829	0.3884	-0.503	2.1184	0.2762	-0.8805	-0.2811	0.4922	0.0711	0.3536	-0.4355	-0.223	0.3144	1.6477	0.5365	0.5987	0.9163	0.417	-0.1577	-31.0949	8.5141	104.6814
26	3.3123	-2.37	-1.1453	6.7229	-2.4101	3.8646	0.3825	1.2282	-0.2708	0.3216	1.3999	2.77	0.017	-1.6397	-0.9395	0.8477	-0.2381	0.0823	1.6025	0.577	1.336	-42.8105	6.1942	86.1034
27	2.8619	-0.906	0.0587	3.028	3.4072	4.4156	0.0734	-0.1466	-0.9539	-0.3384	-0.0361	1.6428	-0.6188	-1.2905	-0.8323	0.6387	0.1746	-0.0092	1.4212	0.7869	1.3646	-36.02	24.1684	77.2914
28	0.4972	-0.4425	0.0807	4.2366	0.4882	3.0715	-0.0433	0.6631	0.7476	0.1217	0.4144	0.0173	0.0877	-0.0397	-0.4048	0.343	-0.1552	-0.0115	0.5395	0.092	0.616	-14.7201	19.9001	78.7026
29	4.9179	0.5776	1.2297	3.2263	1.1334	6.2811	-0.0374	0.8268	0.0499	0.5886	-0.0065	-0.5114	0.843	0.4645	-0.2191	1.0507	-0.1093	-0.2811	0.6935	0.0202	0.5443	-18.5206	1.8219	63.2956
30	2.5632	-0.198	2.6996	3.1184	2.0723	5.781	0.1599	0.0472	0.0755	0.4384	0.2408	-0.5217	0.4471	0.8984	-0.4302	1.0513	-0.0972	-0.2523	0.6572	0.0137	0.6493	-20.2804	-2.7281	44.3752
31	3.7655	-0.1659	-2.3434	1.5618	1.0529	1.9766	0.8123	-0.5938	0.2624	1.6662	0.2637	0.2022	-0.3477	-1.681	-0.5558	1.4905	0.2186	0.4133	1.7582	0.4246	0.6365	-39.5794	15.9913	100.2779
32	3.0863	0.2764	-2.0619	1.7392	-0.0104	4.821	-0.289	0.9738	0.3513	-0.9028	0.7739	-0.3031	1.8468	-0.1302	-0.1931	0.9725	-0.0337	-0.0402	0.9151	-0.064	0.6593	-18.008	14.0721	60.5073
33	1.8638	-0.388	0.0979	1.5172	-0.133	0.8351	0.1878	0.612	0.3333	-0.499	-0.0712	0.0325	-0.2019	-0.4388	0.03	0.783	-0.0561	-0.0029	0.7039	0.0806	0.4903	-16.3173	15.0687	57.819
34	0.8774	1.838	-0.8433	4.2966	-1.9168	0.8552	0.2555	0.4131	1.2077	1.801	1.7495	2.2262	-0.9974	-1.408	-0.117	0.8596	0.2646	0.257	0.9351	0.2134	0.7874	-32.6101	14.3732	86.8848
35	3.4093	0.2749	-2.3417	0.8152	-0.8122	4.9686	0.8113	-0.5061	1.0433	-0.3412	0.5351	0.5215	-0.3546	-1.3435	0.3915	2.438	0.7249	1.8519	1.8715	0.5264	0.9863	-49.0209	19.0594	106.9099
36	0.9585	-0.3872	0.9673	0.1747	-0.3592	1.0259	0.688	-0.5136	-0.9218	0.3081	0.1049	-0.2749	0.9081	0.251	-0.2967	2.2115	0.387	0.2805	2.4307	0.3367	1.6313	-51.774	9.0371	117.4158
37	2.1175	1.391	-0.587	2.4959	-0.2916	0.2087	0.796	1.4686	-0.0393	-1.3678	-0.1791	0.3511	0.5517	0.1691	-0.1785	1.8763	-0.3962	0.2008	1.1821	-0.247	0.8787	-70.0102	9.5075	52.4406
38	4.8888	0.8928	2.3845	5.9588	5.1885	5.0705	0.4272	0.4073	-1.3128	-0.9354	0.2593	-1.9796	-0.4016	0.3896	-1.3937	0.709	0.0342	0.1371	0.7756	-0.2423	1.1742	-58.5005	4.3845	70.1789
39	4.4673	-1.125	-0.899	2.5973	1.8421	7.2741	-0.2068	-0.3865	-0.1186	0.1909	0.4298	-2.1486	-0.3915	0.7699	-0.2305	0.4214	0.042	-0.1126	0.6199	-0.0839	1.1839	-61.8854	22.3396	80.7423
40	9.7291	0.3717	-0.3346	5.156	1.6707	4.3499	-0.052	0.1902	0.7389	-0.1807	-0.0853	0.4503	-0.4429	-0.2419	0.3373	0.324	0.023	-0.0531	0.3692	-0.0041	0.4859	-83.9893	21.5034	80.4824
41	4.7981	-2.6201	0.0079	7.4286	-5.1191	9.3846	-0.1268	-0.836	0.0649	-0.2106	0.0111	-0.0852	1.187	-0.7484	0.2024	0.7161	-0.0686	-0.1734	0.6447	0.0829	0.4247	-82.3654	2.1918	94.486
42	7.9433	1.4339	4.5156	3.7464	1.5496	2.811	0.8675	-1.2687	-0.6325	-0.0821	-0.5869	0.3612	-0.5465	-0.909	-0.1236	1.1715	-0.0806	-0.2039	0.7698	0.0882	0.5889	-81.1632	-2.2432	113.3799
43	1.7097	0.0221	0.2938	4.764	-3.0966	5.9504	0.7687	0.3534	0.4538	-0.6926	0.1583	0.1826	0.3453	-0.4678	-0.3569	4.7477	0.6453	0.7686	2.69	-0.0129	2.1186	-54.8361	15.8162	43.2163
44	8.559	-0.3012	-3.7276	2.2406	-1.5871	4.2145	-0.3492	-0.1409	0.0838	-1.1609	0.9583	-0.7349	-0.4431	0.8339	-0.528	0.8295	-0.2642	0.3248	0.8816	-0.2758	0.763	-62.9208	15.938	65.5405
45	1.0116	-0.6139	-0.98	1.618	0.1202	4.3117	-0.4709	-0.8294	0.1898	1.3218	0.573	1.1621	1.9675	-0.4943	-0.2086	0.7924	-0.0457	0.2564	0.8705	0.0017	0.7662	-81.1658	14.036	97.2477
46	2.5093	0.3253	1.2478	4.2937	-0.4855	2.9524	0.1485	-1.2683	0.4414	1.5768	-0.0872	0.8961	-0.7588	0.4458	-0.2819	0.7944	-0.0673	0.1185	0.7871	0.0123	0.4859	-83.2108	15.1935	100.2844
47	2.8078	-0.567	0.0901	2.708	0.1751	2.7886	-0.0816	0.1985	0.0864	-1.4121	0.913	-0.959	-0.0874	0.4811	-0.4683	0.8096	-0.2423	0.1602	0.6111	-0.0359	0.599	-67.0553	13.9799	70.6943
48	5.1787	-1.2155	0.2792	2.0684	-0.8814	2.1678	0.8326	1.0765	0.1113	-0.441	0.2654	0.02	0.4436	0.6943	0.4945	2.8301	0.1653	2.5885	2.624	0.2622	1.8772	-49.781	15.7755	48.3754
49	7.5027	-0.7631	0.015	8.0499	0.5186	3.631	0.1006	0.1398	-0.2309	0.5298	-0.1479	0.5549	0.2536	-0.105	0.1836	0.3772	-0.0056	-0.0016	0.3737	-0.0228	0.4847	-84.0076	-30.5426	76.3406
50	5.0786	2.3565	-1.4633	7.3115	-4.0609	9.536	-0.1171	0.6401	0.1165	0.0969	-0.0562	-0.1982	-0.8662	-0.8738	0.2345	0.6581	0.1077	0.0696	0.5899	0.0803	0.3556	-82.3938	-11.1331	62.4174
51	6.1571	0.5018	-2.9796	7.4032	-2.499	5.3641	0.4418	1.3937	0.7131	-0.2784	-0.2995	0.5287	-0.2424	-1.4648	-0.4666	1.0184	0.182	0.0958	0.9281	0.1591	0.573	-81.1898	-6.9032	43.5448

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 321 through 345 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 351 through 373 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 379 through 402 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 406 through 430 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 437 through 460 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 466 through 489 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 2 through 6 )
8	X-RAY DIFFRACTION	8	chain 'C' and (resid 7 through 28 )
9	X-RAY DIFFRACTION	9	chain 'D' and (resid 2 through 11 )
10	X-RAY DIFFRACTION	10	chain 'D' and (resid 12 through 21 )
11	X-RAY DIFFRACTION	11	chain 'D' and (resid 22 through 26 )
12	X-RAY DIFFRACTION	12	chain 'D' and (resid 27 through 28 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 321 through 345 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 351 through 373 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 379 through 402 )
16	X-RAY DIFFRACTION	16	chain 'E' and (resid 2 through 6 )
17	X-RAY DIFFRACTION	17	chain 'E' and (resid 7 through 11 )
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 12 through 26 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 27 through 28 )
20	X-RAY DIFFRACTION	20	chain 'F' and (resid 2 through 11 )
21	X-RAY DIFFRACTION	21	chain 'F' and (resid 12 through 16 )
22	X-RAY DIFFRACTION	22	chain 'F' and (resid 17 through 21 )
23	X-RAY DIFFRACTION	23	chain 'F' and (resid 22 through 26 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 27 through 28 )
25	X-RAY DIFFRACTION	25	chain 'G' and (resid 321 through 345 )
26	X-RAY DIFFRACTION	26	chain 'G' and (resid 351 through 373 )
27	X-RAY DIFFRACTION	27	chain 'G' and (resid 379 through 402 )
28	X-RAY DIFFRACTION	28	chain 'G' and (resid 406 through 430 )
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 437 through 460 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 466 through 489 )
31	X-RAY DIFFRACTION	31	chain 'H' and (resid 2 through 16 )
32	X-RAY DIFFRACTION	32	chain 'H' and (resid 17 through 28 )
33	X-RAY DIFFRACTION	33	chain 'I' and (resid 2 through 11 )
34	X-RAY DIFFRACTION	34	chain 'I' and (resid 12 through 21 )
35	X-RAY DIFFRACTION	35	chain 'I' and (resid 22 through 26 )
36	X-RAY DIFFRACTION	36	chain 'I' and (resid 27 through 28 )
37	X-RAY DIFFRACTION	37	chain 'J' and (resid 321 through 345 )
38	X-RAY DIFFRACTION	38	chain 'J' and (resid 351 through 373 )
39	X-RAY DIFFRACTION	39	chain 'J' and (resid 379 through 402 )
40	X-RAY DIFFRACTION	40	chain 'J' and (resid 406 through 430 )
41	X-RAY DIFFRACTION	41	chain 'J' and (resid 437 through 460 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 466 through 489 )
43	X-RAY DIFFRACTION	43	chain 'K' and (resid 2 through 6 )
44	X-RAY DIFFRACTION	44	chain 'K' and (resid 7 through 16 )
45	X-RAY DIFFRACTION	45	chain 'K' and (resid 17 through 28 )
46	X-RAY DIFFRACTION	46	chain 'L' and (resid 2 through 11 )
47	X-RAY DIFFRACTION	47	chain 'L' and (resid 12 through 21 )
48	X-RAY DIFFRACTION	48	chain 'L' and (resid 22 through 28 )
49	X-RAY DIFFRACTION	49	chain 'B' and (resid 406 through 430 )
50	X-RAY DIFFRACTION	50	chain 'B' and (resid 437 through 460 )
51	X-RAY DIFFRACTION	51	chain 'B' and (resid 466 through 489 )

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