PDB-6mxz: Structure of 53BP1 Tudor domains in complex with small molecule U...

ID or keywords:

Entry

Database: PDB / ID: 6mxz

Title

Structure of 53BP1 Tudor domains in complex with small molecule UNC3474

Components

TP53-binding protein 1

Keywords

PROTEIN BINDING / DNA damage response / Tudor domain / 53BP1 / small molecule inhibitor

Function / homology

Function and homology information

histone H4K20me2 reader activity / ubiquitin-modified histone reader activity / positive regulation of isotype switching / cellular response to X-ray / double-strand break repair via classical nonhomologous end joining / protein localization to site of double-strand break / DNA repair complex / telomeric DNA binding / SUMOylation of transcription factors / negative regulation of double-strand break repair via homologous recombination ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Cui, G. / Botuyan, M.V. / Schuller, D.J. / Mer, G.

Funding support

United States, 1items

Citation

Journal: Nat Commun / Year: 2023
Title: An autoinhibited state of 53BP1 revealed by small molecule antagonists and protein engineering.
Authors: Cui, G. / Botuyan, M.V. / Drane, P. / Hu, Q. / Bragantini, B. / Thompson, J.R. / Schuller, D.J. / Detappe, A. / Perfetti, M.T. / James, L.I. / Frye, S.V. / Chowdhury, D. / Mer, G.

History

Deposition	Oct 31, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Nov 27, 2019	Provider: repository / Type: Initial release
Revision 1.1	Oct 11, 2023	Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / citation_author / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	6mxz.cif.gz	787.2 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	6mxxC 6mxyC 6my0C 8u4uC 2g3rS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6mxx-1 6mxx-3 6mxx-5 6mxx-4 3h1q-2 3h1q-1 3uho-2 6gi2-2 6mxx-2 3w4y-1 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) 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

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#55 - Jul 2004 DNA Ligase similarity (5) #234 - Jun 2019 MDM2 and Cancer similarity (1) #150 - Jun 2012 Sliding Clamps similarity (4) #31 - Jul 2002 p53 Tumor Suppressor similarity (1) #213 - Sep 2017 Sirtuins similarity (1) #122 - Feb 2010 Enhanceosome similarity (1) #221 - May 2018 Human Papillomavirus and Vaccines similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#55 - Jul 2004
DNA Ligase
similarity (5)
#234 - Jun 2019
MDM2 and Cancer
similarity (1)
#150 - Jun 2012
Sliding Clamps
similarity (4)
#31 - Jul 2002
p53 Tumor Suppressor
similarity (1)
#213 - Sep 2017
Sirtuins
similarity (1)
#122 - Feb 2010
Enhanceosome
similarity (1)
#221 - May 2018
Human Papillomavirus and Vaccines
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: TP53-binding protein 1

B: TP53-binding protein 1

C: TP53-binding protein 1

D: TP53-binding protein 1

E: TP53-binding protein 1

F: TP53-binding protein 1

G: TP53-binding protein 1

H: TP53-binding protein 1

I: TP53-binding protein 1

J: TP53-binding protein 1

hetero molecules

141 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: TP53-binding protein 1

B: TP53-binding protein 1

hetero molecules

defined by author&software
Evidence: assay for oligomerization
28.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: TP53-binding protein 1

D: TP53-binding protein 1

hetero molecules

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

3

E: TP53-binding protein 1

F: TP53-binding protein 1

hetero molecules

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

4

G: TP53-binding protein 1

H: TP53-binding protein 1

hetero molecules

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

5

I: TP53-binding protein 1

J: TP53-binding protein 1

hetero molecules

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

Unit cell

Length a, b, c (Å)	68.665, 160.708, 182.647
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	TP53-binding protein 1 / p53BP1 Mass: 13944.780 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: TP53BP1 / Plasmid: pTEV / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21 (DE3) / References: UniProt: Q12888
#2: Chemical	ChemComp-K6S / N-[3-(tert-butylamino)propyl]-3-(propan-2-yl)benzamide Mass: 276.417 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₁₇H₂₈N₂O
#3: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: CH₂O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 667 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 3.61 Å³/Da / Density % sol: 65.96 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 2 M sodium formate; 0.1 M bis-tris propane, pH 7.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.6299 Å
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Mar 23, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.6299 Å / Relative weight: 1
Reflection	Resolution: 2.5→17.602 Å / Num. obs: 70459 / % possible obs: 97.25 % / Redundancy: 6 % / B_iso Wilson estimate: 46.1 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.04462 / R_pim(I) all: 0.01975 / R_rim(I) all: 0.0489 / Net I/σ(I): 20.55
Reflection shell	Resolution: 2.5→2.589 Å / Redundancy: 6.1 % / R_merge(I) obs: 0.4362 / Mean I/σ(I) obs: 2.38 / Num. unique obs: 5313 / CC_1/2: 0.951 / R_pim(I) all: 0.1889 / R_rim(I) all: 0.4761 / % possible all: 76.38

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Processing

Software

Name	Version	Classification
PHENIX	1.13_2998	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2G3R

2g3r

Resolution: 2.5→17.602 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 22.69

	R_factor	Num. reflection	% reflection
R_free	0.2227	3464	5.03 %
R_work	0.1914	-	-
obs	0.1931	68884	97.59 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Refinement step

Cycle: LAST / Resolution: 2.5→17.602 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9501	0	121	667	10289

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	11059
X-RAY DIFFRACTION	f_angle_d	0.531	14963
X-RAY DIFFRACTION	f_dihedral_angle_d	9.8	4216
X-RAY DIFFRACTION	f_chiral_restr	0.044	1526
X-RAY DIFFRACTION	f_plane_restr	0.003	1919

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 (%)
2.5001-2.5342	0.2856	94	0.2682	1664	X-RAY DIFFRACTION	62
2.5342-2.5703	0.3315	117	0.2694	2143	X-RAY DIFFRACTION	82
2.5703-2.6085	0.2993	131	0.2752	2571	X-RAY DIFFRACTION	97
2.6085-2.6492	0.2849	131	0.2638	2647	X-RAY DIFFRACTION	100
2.6492-2.6925	0.3064	143	0.2568	2631	X-RAY DIFFRACTION	100
2.6925-2.7387	0.2883	139	0.2622	2668	X-RAY DIFFRACTION	100
2.7387-2.7883	0.2924	134	0.2498	2616	X-RAY DIFFRACTION	100
2.7883-2.8417	0.2578	138	0.2553	2663	X-RAY DIFFRACTION	100
2.8417-2.8995	0.2837	151	0.2403	2653	X-RAY DIFFRACTION	100
2.8995-2.9623	0.2655	143	0.2235	2651	X-RAY DIFFRACTION	100
2.9623-3.0308	0.2523	139	0.2115	2639	X-RAY DIFFRACTION	100
3.0308-3.1062	0.2633	150	0.2175	2679	X-RAY DIFFRACTION	100
3.1062-3.1897	0.2525	140	0.2067	2644	X-RAY DIFFRACTION	100
3.1897-3.283	0.2496	149	0.2037	2681	X-RAY DIFFRACTION	100
3.283-3.3882	0.1997	155	0.1914	2635	X-RAY DIFFRACTION	100
3.3882-3.5084	0.2214	141	0.1888	2670	X-RAY DIFFRACTION	100
3.5084-3.6477	0.2119	142	0.1855	2685	X-RAY DIFFRACTION	100
3.6477-3.8121	0.2332	137	0.1829	2694	X-RAY DIFFRACTION	100
3.8121-4.0109	0.1994	149	0.1611	2673	X-RAY DIFFRACTION	100
4.0109-4.2588	0.1937	138	0.1437	2700	X-RAY DIFFRACTION	100
4.2588-4.5823	0.156	128	0.1258	2740	X-RAY DIFFRACTION	100
4.5823-5.0336	0.1479	151	0.1399	2679	X-RAY DIFFRACTION	100
5.0336-5.7398	0.2104	131	0.1761	2765	X-RAY DIFFRACTION	100
5.7398-7.1499	0.2514	158	0.2113	2734	X-RAY DIFFRACTION	100
7.1499-17.6028	0.2134	135	0.2186	2895	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	5.3786	0.1512	-1.5794	1.7766	-1.9567	4.2452	-0.2527	1.2069	-0.6902	-1.4639	0.5002	0.0421	0.8681	-0.5066	-0.2893	0.6869	-0.1605	0.0907	0.5709	-0.0699	0.4608	-17.595	-0.3067	-9.2385
2	2.9945	-1.852	3.7736	1.2116	-1.905	7.0098	-0.6114	0.4919	1.3856	-1.0942	-0.7241	-0.3383	-0.8579	1.534	1.0844	0.7807	-0.0071	0.0191	0.6189	-0.0018	0.38	-11.2441	12.1939	-13.3047
3	3.6039	0.2736	1.9944	1.2751	-0.2434	1.2879	0.1874	0.3411	0.1432	-0.2968	0.0263	0.3327	0.6191	-0.1208	-0.232	0.6065	-0.0523	-0.0272	0.5854	-0.1032	0.3952	-19.2224	2.5704	-10.3437
4	3.7204	-0.4095	-1.1683	3.4918	0.5512	0.5115	0.2128	0.8311	-0.0561	-0.5465	-0.306	0.3712	0.8728	0.1461	0.087	0.6879	0.0647	-0.0847	0.7004	-0.1038	0.3709	-20.4997	3.8652	-14.7765
5	2.3935	-1.7751	0.6741	2.1212	1.0227	3.0346	0.1112	0.134	0.1292	-0.594	-0.101	-0.5438	0.0607	0.0999	0.0332	0.3586	-0.0213	0.0422	0.3162	0.0627	0.45	-9.322	8.1801	-0.7313
6	3.4929	-0.309	-0.9575	3.8841	-0.8871	4.1788	-0.2117	-0.0784	0.453	0.2785	0.3167	-0.2264	0.363	-0.3622	-0.1068	0.4001	-0.0215	0.0313	0.2597	0.0093	0.3488	-11.7664	2.6776	8.9823
7	2.2188	-0.6123	-0.5127	3.037	-1.8132	4.1231	0.1371	-0.2478	0.2314	0.1468	-0.0642	-0.2578	-0.3636	-0.0047	-0.1053	0.3509	-0.0612	0.0233	0.2383	-0.0206	0.4104	-11.0259	8.0072	6.6462
8	4.2653	0.553	2.2272	4.2607	-0.0456	5.8418	0.3349	0.8433	-0.2737	-0.119	-0.1099	-0.4679	1.1864	1.296	-0.2721	0.6638	0.1396	0.1581	0.5217	-0.0581	0.5187	-5.292	0.008	-9.3623
9	8.9669	2.4627	-3.4245	5.2216	-5.8075	6.9322	0.2369	-0.7829	0.7093	1.1557	-0.2424	-0.134	-1.2888	0.7023	-0.0436	0.4025	0.1642	-0.0309	0.4035	-0.0938	0.4095	-18.5027	32.1059	-5.6236
10	3.0618	-1.0077	-1.2333	2.3766	-1.2298	3.3259	-0.0827	0.5465	-0.2038	-0.5288	-0.1215	0.2035	0.2381	-0.4649	0.1751	0.371	-0.0113	-0.0798	0.534	-0.0401	0.2881	-23.9694	21.3297	-10.5059
11	1.2592	-0.6066	-1.663	3.2505	-1.343	7.6184	-0.315	1.1718	0.1096	-0.5615	-0.0117	0.3145	0.3749	-0.766	0.3526	0.2693	-0.0015	-0.0508	0.6615	0.1699	0.51	-16.9329	25.74	-12.45
12	2.0964	0.3316	0.387	2.2046	0.413	3.6743	-0.1241	-0.1092	-0.0244	0.1627	0.1654	0.2772	-0.1603	-0.9849	-0.0482	0.237	0.0938	-0.0057	0.5877	0.034	0.4021	-27.1809	21.0004	-0.302
13	2.2576	0.3127	0.3775	4.6299	-0.7502	3.6213	-0.236	-0.3586	0.0126	0.0822	0.2357	0.4057	-0.1077	-1.0009	0.0089	0.2658	0.0909	0.0323	0.6716	0.0082	0.4678	-28.2705	21.9714	2.8903
14	6.0096	0.074	-0.0343	2.1861	-1.1848	3.3352	0.0026	-1.194	0.2291	0.325	0.4585	0.6272	0.1606	-0.2217	-0.3575	0.5236	-0.0872	0.0738	0.6721	0.0911	0.4504	4.4646	-40.7462	-26.8469
15	4.6564	-0.8834	0.2545	2.5232	-0.5886	1.7181	-0.265	-0.6051	-0.4859	0.3658	0.2415	0.0394	0.3326	0.0982	0.0428	0.4958	-0.0331	-0.0553	0.4455	0.0899	0.36	12.0324	-44.1113	-27.044
16	2.576	0.684	-0.2972	3.2155	-0.6823	3.199	-0.0006	0.0277	-0.0912	0.0012	0.1272	0.5855	0.2186	-0.8378	-0.1147	0.3298	-0.0793	-0.0472	0.5781	0.0389	0.3518	2.2285	-34.7953	-31.6808
17	6.5393	-0.1534	-3.951	2.2241	0.4012	2.4512	0.3125	0.0541	0.4203	-0.68	-0.1824	0.4377	-0.148	-0.3188	-0.1702	0.3482	-0.0263	-0.1335	0.6632	0.0714	0.4326	4.1216	-31.0011	-45.1328
18	3.3431	0.8732	-1.0607	3.5403	1.0728	3.1368	0.1989	0.5747	0.2924	-0.425	-0.1474	0.1583	-0.2424	-0.2914	-0.0389	0.3206	0.0197	-0.0983	0.489	0.0508	0.3194	3.4072	-28.4872	-40.2986
19	2.5258	1.5505	0.1187	3.3264	-0.2467	4.536	0.2262	0.0195	-0.4281	0.0769	0.0298	1.2942	0.6454	-1.5701	-0.1866	0.4839	-0.2407	0.0205	0.9091	0.0854	0.8074	-4.6825	-43.408	-32.7031
20	4.4871	0.6094	-2.4152	2.1398	1.0865	4.7874	-0.0346	-0.3282	-0.107	0.671	-0.0671	-0.0175	0.2045	-0.001	0.0807	0.5125	-0.0187	-0.0076	0.4256	0.0486	0.3062	11.2708	-25.2037	-15.4622
21	1.8324	-0.1636	-0.7092	5.5325	1.1137	2.3609	-0.0388	0.0356	0.051	0.0012	0.1289	-0.2893	-0.1313	0.0174	-0.0949	0.283	-0.0217	-0.0635	0.4107	0.059	0.306	20.3426	-20.6254	-28.6687
22	4.2402	-0.7864	-0.5068	3.8864	-0.498	0.1553	0.1381	1.3597	0.1824	-2.1451	-0.6541	0.7736	-0.1411	0.4607	0.359	1.1688	0.1387	-0.0172	0.5824	0.0955	0.4664	-1.1337	-16.7074	-5.846
23	0.9366	-0.7459	0.5387	1.9038	-0.7432	1.5418	-0.1077	-0.0012	-0.3711	-0.3082	-0.0935	0.2687	0.583	0.0666	0.2795	0.7293	-0.1254	0.0966	0.3248	0.0255	0.4508	-6.6286	-25.0752	8.5288
24	2.3471	-0.4841	-1.5652	1.78	-0.3607	2.8248	-0.0953	0.3825	-0.3758	-0.3309	-0.1576	0.0349	0.5575	-0.0145	0.2907	0.641	-0.0889	0.0271	0.3299	-0.0422	0.3832	-5.332	-22.233	4.9857
25	2.2676	-0.6804	-0.1974	3.6297	-1.7805	3.7712	0.1077	-0.2636	0.1421	0.4757	0.0897	0.7194	-0.2586	-0.3346	-0.1496	0.4494	-0.0182	0.0591	0.3609	0.0085	0.3709	-13.5001	-12.9847	18.4081
26	2.241	-1.3799	0.2707	5.8142	-0.4811	4.5962	-0.0409	-0.0129	-0.1588	0.2686	0.113	0.424	0.1537	-0.4829	-0.08	0.4312	-0.0749	0.0508	0.3163	0.0538	0.3785	-13.8779	-12.8327	12.9854
27	7.0443	-1.1332	1.9981	0.3919	-0.6807	1.1939	-0.7875	-0.7918	-0.1736	1.2516	0.6697	0.3706	0.4065	-0.6442	0.1618	1.0448	0.0773	0.0691	0.3788	0.0414	0.4149	-3.8286	-29.9334	33.0757
28	2.8389	1.784	2.4618	9.5459	4.0226	2.8633	-0.5036	1.7815	-0.1987	-0.6337	0.8693	-1.6486	-0.3245	0.3846	-0.2976	0.6073	-0.1577	0.2032	0.6059	0.0525	0.528	5.1683	-30.2964	19.2204
29	3.4332	0.5536	1.0339	3.7565	-1.1204	1.8287	-0.2936	-0.0694	-0.7875	0.7457	0.4027	-0.1223	-0.1772	-0.0867	-0.1078	0.718	-0.0138	0.0955	0.335	0.0523	0.4994	-5.5456	-32.3793	26.4241
30	3.3105	0.6405	-0.0754	3.8718	0.5965	2.4307	-0.4617	-0.3497	-0.2652	0.4751	0.2094	-0.4481	0.0225	0.1317	0.3352	0.7096	0.021	-0.1245	0.3762	0.027	0.4815	2.2527	-28.4375	30.3994
31	3.1574	0.9213	0.4826	3.5211	0.5473	2.7773	-0.0093	-0.1428	0.4739	0.7352	0.1834	-0.7885	-0.1534	0.284	-0.1021	0.6159	-0.0553	-0.0911	0.3111	0.0137	0.6696	4.2464	-13.7009	24.7788
32	0.321	-0.8116	-0.7213	3.3927	0.6371	3.5425	-0.3127	-0.4179	0.8877	0.1832	0.2087	-0.6826	-0.2766	0.3678	0.1465	0.7058	-0.1008	-0.2041	0.3898	-0.0975	0.646	3.7003	-12.1801	27.3572
33	4.3868	1.4393	-2.0645	8.3271	-0.6755	5.2722	-0.2492	-1.2738	-0.2632	1.1186	-0.1496	-2.6014	0.3834	1.4848	0.3565	0.7237	0.1208	-0.2437	0.5888	0.0574	0.9081	10.9093	-29.4301	31.5928
34	5.5555	0.5534	0.1572	6.8262	-4.2183	4.9753	0.7404	-1.0139	0.2656	1.1304	-0.0758	0.0102	-0.9161	-0.0994	-0.5234	0.4848	-0.2303	-0.0752	0.6149	0.0777	0.3583	1.4451	34.8571	-5.2117
35	1.3187	1.8172	-0.6587	7.7941	-2.5048	0.8201	-0.0177	0.2757	-1.5302	-1.0748	-0.058	-0.3742	0.4284	-0.3926	0.081	0.4326	0.0484	-0.0605	0.6357	0.141	1.0125	11.327	27.0855	-19.0616
36	0.3035	-0.7004	0.206	1.803	-0.6918	1.3863	0.2978	-1.0764	-1.6253	0.5418	-0.304	-0.3674	0.237	-0.0155	-0.0627	0.4349	-0.1447	-0.1574	0.7104	0.3677	0.8694	-0.394	28.2658	-9.2841
37	1.5961	-0.3735	-0.4014	0.3659	-0.4873	1.3322	0.3198	-0.5718	-1.0737	0.2756	-0.1186	-0.3091	0.2266	0.1444	-0.1937	0.398	-0.0907	-0.2074	0.5086	0.2051	0.5733	6.5308	34.0037	-12.1722
38	2.0246	0.9589	0.4833	3.6489	0.4105	3.924	0.2316	0.2817	-0.3702	-0.2387	0.0531	-0.2955	-0.1878	0.4632	-0.2778	0.2374	-0.0865	-0.1021	0.4847	0.0405	0.4445	11.2078	44.3735	-22.619
39	2.8297	-1.1805	-1.1889	4.6912	0.5948	3.6921	0.2321	0.2051	-0.2941	-0.2337	-0.1606	-0.1971	-0.3528	0.0753	-0.0764	0.2943	-0.1249	-0.0722	0.491	0.0608	0.3401	9.4568	46.5299	-21.1194
40	1.1278	0.0825	-0.7605	4.5737	-2.7735	2.1724	0.1582	-1.0057	-0.6712	1.1411	-0.6787	-0.9623	-0.6416	1.0396	0.1304	0.3755	-0.1135	-0.2524	0.8536	0.3149	0.7893	16.5488	34.5855	-7.938
41	2.5237	-0.5398	-0.7252	3.1542	0.774	3.7067	0.2688	0.7771	-0.8518	-1.1273	0.4426	-0.9134	0.8325	0.794	-0.7933	0.7337	0.046	-0.0112	0.7769	-0.3372	0.7239	4.6033	27.8993	-40.818
42	1.6255	-1.8469	1.8537	2.1207	-2.4121	6.0611	0.0581	-0.3836	-1.6776	0.881	0.3513	-0.1199	0.5538	-1.661	-0.5394	0.7378	-0.2679	-0.1435	0.6145	0.2234	1.0209	-4.032	24.026	-26.645
43	3.4463	-2.2474	-2.5075	3.4207	-1.76	7.899	-0.0974	0.287	0.1863	-0.3528	-0.2576	-0.563	0.9058	-0.1595	0.2096	0.2556	-0.0481	-0.1579	0.5336	-0.1668	0.8674	5.9092	28.4427	-34.9244
44	0.1154	0.812	-0.1588	5.734	-1.1095	0.2126	-0.1074	0.0475	0.2066	-0.4627	-0.2036	0.4178	-0.2801	-0.2373	0.129	0.7028	0.0101	-0.0392	0.646	-0.719	2.2441	6.8165	15.4867	-38.7463
45	1.934	0.0562	-0.4277	2.8421	2.1031	3.3016	0.4668	0.3967	-1.6819	0.4129	0.3872	-0.5048	0.9305	0.5343	-0.8218	0.5823	0.0506	-0.2055	0.502	-0.1524	0.8909	6.4746	26.1625	-31.7729
46	2.4396	0.261	0.8599	0.6903	0.1558	1.8536	0.3036	0.9026	-1.4646	-0.6471	-0.0114	0.2053	0.5429	0.2608	-0.2967	0.6172	-0.0687	-0.2066	0.6613	-0.1959	0.805	-1.8626	29.1305	-37.531
47	2.0988	0.0696	1.3125	2.2703	0.267	3.8244	0.086	-0.0804	-0.1982	-0.1898	0.1304	0.4868	-0.0776	-0.8841	-0.195	0.3508	-0.0553	-0.158	0.562	0.0665	0.397	-6.5868	41.5657	-29.4427
48	0.8826	1.3449	-0.7493	3.7041	0.5081	3.0281	-0.0351	0.1798	0.2168	-0.1278	0.08	0.1558	-0.2458	-0.2667	-0.0188	0.327	0.0774	-0.1613	0.5486	0.0033	0.4435	-4.6047	43.9911	-32.3554
49	1.8738	-1.6484	-2.3733	5.3717	0.1697	7.5471	0.4158	0.4241	-1.3718	-0.7852	0.0998	1.1219	0.8481	-1.1602	-0.5422	0.725	-0.2256	-0.2194	0.7802	-0.1548	1.0178	-10.575	27.0081	-38.8915
50	6.2991	-0.0294	-0.0639	5.8844	0.1411	7.2065	-0.0584	-0.5782	-0.255	0.3694	-0.1481	-0.8144	0.689	-1.0494	0.1429	0.5361	-0.0334	-0.0853	0.4734	0.0208	0.5273	28.0929	-0.5339	-17.2613
51	4.2024	2.4757	1.3721	3.4346	-0.4232	4.9778	-0.3851	-0.7711	0.99	0.1651	0.2934	-0.0301	-1.2649	-0.4176	0.0277	0.5958	0.1478	-0.0191	0.61	-0.1792	0.5775	24.4489	9.4456	-20.1345
52	1.2411	0.0515	-1.1382	1.6505	0.8594	8.7582	-0.539	-0.9885	0.4485	0.9563	-0.229	-0.4193	-0.2371	-1.1667	0.8335	0.675	0.1031	-0.0534	0.7743	-0.1308	0.5008	29.6772	8.1786	-13.7884
53	2.5275	0.9974	1.2445	2.1727	-0.1027	2.9936	0.0403	-0.3603	0.2648	0.3866	-0.1415	-0.1068	-0.3324	-0.475	0.0914	0.4297	0.0168	-0.0079	0.5361	-0.0657	0.4212	23.0634	4.3064	-21.0784
54	7.2664	1.9405	-4.8405	1.2428	-0.3716	7.0678	-0.5603	1.1691	1.801	-0.3936	1.1153	0.3225	-0.4241	-1.504	-0.3576	0.4921	0.0653	-0.0828	0.6046	0.1059	0.7858	15.5053	9.5604	-37.2585
55	7.455	-1.6098	0.7657	3.9132	0.2759	1.1223	-0.2251	-0.414	0.4195	-0.9392	0.4805	-0.0053	0.2511	-0.5043	-0.2261	0.5878	-0.0495	0.0112	0.4478	0.1334	0.3274	19.2265	-4.7064	-35.0092
56	2.221	0.4406	-0.7344	5.1733	0.3567	3.2911	0.1352	0.1334	0.1384	-1.0542	0.1714	-0.2677	-0.51	-0.071	-0.289	0.5922	-0.0013	-0.0543	0.4294	0.0961	0.3917	20.2407	-0.9906	-36.1622
57	1.219	0.8899	0.7603	3.6442	-0.5099	3.7191	-0.0781	-0.9496	0.4406	0.3992	-0.0336	1.1321	-0.2832	-1.1098	0.0507	0.4769	0.1249	0.1024	0.8847	-0.0553	0.6059	13.3905	3.7499	-19.84
58	3.3725	-0.1393	1.242	1.0811	0.117	3.6473	-0.874	0.2463	0.5823	-0.5659	0.1593	0.4801	-1.7399	-0.0975	0.6826	0.994	-0.0245	-0.2865	0.477	-0.0548	0.919	26.3602	25.233	-39.3365
59	9.2376	1.5358	2.0349	8.4698	-1.408	5.7385	0.0969	-2.1696	0.2495	1.9342	-0.1345	-0.2164	-1.5608	1.213	-0.0098	0.9573	-0.1151	-0.0296	0.9816	0.0073	0.9485	34.9588	18.1804	-26.74
60	0.5785	0.0889	-0.2064	0.9483	0.2148	0.1437	-0.0523	-0.1477	0.745	-0.1185	-0.2698	0.0199	-1.2561	-0.1573	0.3124	1.0752	0.0768	-0.2057	0.4173	-0.1757	0.92	24.8632	26.5811	-33.357
61	0.4082	1.0315	-0.5036	3.4075	-2.346	2.1955	-0.8226	-0.5307	1.046	-0.7271	0.497	0.1075	-1.9672	-0.1155	0.2898	1.0765	0.0402	-0.1244	0.4921	-0.1157	0.8926	26.3208	23.25	-30.3817
62	1.5689	0.7542	1.2714	3.4669	0.5415	6.0544	-0.3008	0.4424	-0.2054	-0.4136	0.3884	-0.6519	-0.6775	1.1481	-0.0998	0.5331	-0.1458	0.161	0.5982	-0.0346	0.642	34.9643	10.0618	-42.3794
63	2.3455	1.5114	1.8109	3.041	1.0955	5.0939	-0.2245	0.9319	-0.4103	-0.2299	0.5323	-0.359	-0.0105	0.4774	-0.35	0.6289	-0.1468	0.1257	0.5644	-0.081	0.5836	33.807	8.1145	-41.6338
64	2.49	-2.2995	2.2814	7.0444	-0.638	4.359	0.3102	-0.1174	1.0915	-0.5234	-0.2939	-1.1724	-1.1724	1.2855	-0.0693	1.1773	-0.542	-0.0659	0.8846	0.009	1.1051	40.6029	24.1146	-38.9988

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1485 through 1494 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 1495 through 1500 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 1501 through 1509 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 1510 through 1531 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 1532 through 1554 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 1555 through 1564 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 1565 through 1589 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 1590 through 1603 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1484 through 1493 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1494 through 1509 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1510 through 1523 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 1524 through 1563 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 1564 through 1603 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 1484 through 1501 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 1502 through 1523 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 1524 through 1554 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 1555 through 1564 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 1565 through 1589 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 1590 through 1602 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 1484 through 1531 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 1532 through 1603 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 1483 through 1489 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 1490 through 1509 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 1510 through 1542 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 1543 through 1564 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 1565 through 1602 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 1485 through 1493 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 1494 through 1501 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 1502 through 1523 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 1524 through 1542 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 1543 through 1566 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 1567 through 1589 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 1590 through 1603 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 1483 through 1493 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 1494 through 1501 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 1502 through 1519 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 1520 through 1542 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 1543 through 1564 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 1565 through 1589 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 1590 through 1603 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 1484 through 1493 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 1494 through 1501 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 1502 through 1508 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 1509 through 1513 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 1514 through 1523 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 1524 through 1542 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 1543 through 1564 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 1565 through 1589 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 1590 through 1602 )
50	X-RAY DIFFRACTION	50	chain 'I' and (resid 1484 through 1493 )
51	X-RAY DIFFRACTION	51	chain 'I' and (resid 1494 through 1509 )
52	X-RAY DIFFRACTION	52	chain 'I' and (resid 1510 through 1519 )
53	X-RAY DIFFRACTION	53	chain 'I' and (resid 1520 through 1542 )
54	X-RAY DIFFRACTION	54	chain 'I' and (resid 1543 through 1553 )
55	X-RAY DIFFRACTION	55	chain 'I' and (resid 1554 through 1564 )
56	X-RAY DIFFRACTION	56	chain 'I' and (resid 1565 through 1585 )
57	X-RAY DIFFRACTION	57	chain 'I' and (resid 1586 through 1603 )
58	X-RAY DIFFRACTION	58	chain 'J' and (resid 1485 through 1494 )
59	X-RAY DIFFRACTION	59	chain 'J' and (resid 1495 through 1500 )
60	X-RAY DIFFRACTION	60	chain 'J' and (resid 1501 through 1519 )
61	X-RAY DIFFRACTION	61	chain 'J' and (resid 1520 through 1531 )
62	X-RAY DIFFRACTION	62	chain 'J' and (resid 1532 through 1576 )
63	X-RAY DIFFRACTION	63	chain 'J' and (resid 1577 through 1589 )
64	X-RAY DIFFRACTION	64	chain 'J' and (resid 1590 through 1602 )

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