PDB-6mxx: Structure of 53BP1 tandem Tudor domains in complex with small mol...

ID or keywords:

Entry

Database: PDB / ID: 6mxx

Title

Structure of 53BP1 tandem Tudor domains in complex with small molecule UNC2991

Components

TP53-binding protein 1

Keywords

PROTEIN BINDING / 53BP1 / Tandem Tudor domains / Small molecule inhibitor / DNA damage response / Class switch recombination

Function / homology

Function and homology information

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 / methylated histone binding ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.298 Å

Authors

Cui, G. / Botuyan, M.V. / 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	6mxx.cif.gz	743.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6mxx.ent.gz	638.9 KB	Display	PDB format
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Validation report

Summary document	6mxx_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	6mxx_full_validation.pdf.gz	2.7 MB	Display
Data in XML	6mxx_validation.xml.gz	49.3 KB	Display
Data in CIF	6mxx_validation.cif.gz	67.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mx/6mxx ftp://data.pdbj.org/pub/pdb/validation_reports/mx/6mxx	HTTPS FTP

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Related structure data

Related structure data	6mxyC 6mxzC 6my0C 8u4uC 2g3rS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6mxz-5 6mxz-1 6mxz-4 6mxz-3 4rg2-d 6mxz-2 3h1q-2 1bkc-2 7k3m-d 3isv-3 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

143 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
28.6 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
28.8 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
28.6 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
28.8 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
28.6 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	68.940, 159.430, 181.190
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 (E. coli) / References: UniProt: Q12888
#2: Chemical	... ChemComp-PO4 / PHOSPHATE ION Mass: 94.971 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: PO₄
#3: Chemical	ChemComp-K6P / N-[3-(tert-butylamino)propyl]-3-iodobenzamide Mass: 360.234 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₁₄H₂₁IN₂O
#4: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 411 / 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: 3.57 Å³/Da / Density % sol: 65.55 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 1 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: APS / Beamline: 19-ID / Wavelength: 0.97915 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 13, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97915 Å / Relative weight: 1
Reflection	Resolution: 2.298→48.14 Å / Num. obs: 89564 / % possible obs: 97.48 % / Redundancy: 14 % / CC_1/2: 0.999 / R_merge(I) obs: 0.077 / R_pim(I) all: 0.021 / R_rim(I) all: 0.08 / Net I/σ(I): 21.3
Reflection shell	Resolution: 2.298→2.38 Å / Redundancy: 6.7 % / R_merge(I) obs: 1.059 / Mean I/σ(I) obs: 1.33 / Num. unique obs: 6647 / R_pim(I) all: 0.4314 / R_rim(I) all: 1.147 / % possible all: 75.25

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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: 2.298→48.14 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 23.56

	R_factor	Num. reflection	% reflection
R_free	0.2315	2000	2.29 %
R_work	0.2063	-	-
obs	0.2069	87459	97.48 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.298→48.14 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9464	0	207	411	10082

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	10571
X-RAY DIFFRACTION	f_angle_d	0.518	14290
X-RAY DIFFRACTION	f_dihedral_angle_d	11.188	3950
X-RAY DIFFRACTION	f_chiral_restr	0.044	1460
X-RAY DIFFRACTION	f_plane_restr	0.002	1800

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 (%)
2.2982-2.3557	0.2764	94	0.2776	4013	X-RAY DIFFRACTION	65
2.3557-2.4194	0.2912	145	0.2676	6202	X-RAY DIFFRACTION	100
2.4194-2.4906	0.2722	144	0.2581	6165	X-RAY DIFFRACTION	100
2.4906-2.571	0.2854	145	0.2646	6203	X-RAY DIFFRACTION	100
2.571-2.6629	0.2932	145	0.2644	6204	X-RAY DIFFRACTION	100
2.6629-2.7695	0.3151	145	0.2723	6200	X-RAY DIFFRACTION	100
2.7695-2.8955	0.2893	146	0.2514	6224	X-RAY DIFFRACTION	100
2.8955-3.0481	0.2392	145	0.2229	6208	X-RAY DIFFRACTION	100
3.0481-3.2391	0.2614	146	0.2161	6237	X-RAY DIFFRACTION	100
3.2391-3.4891	0.2136	146	0.193	6261	X-RAY DIFFRACTION	100
3.4891-3.8401	0.1947	148	0.1912	6297	X-RAY DIFFRACTION	100
3.8401-4.3954	0.1787	147	0.1538	6296	X-RAY DIFFRACTION	100
4.3954-5.5365	0.1955	150	0.1628	6372	X-RAY DIFFRACTION	100
5.5365-48.1504	0.2536	154	0.2333	6577	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	6.5893	1.2132	-0.0261	4.1856	-1.6903	3.735	0.3054	0.3276	-0.5007	-0.4491	-0.0014	0.0251	0.7857	-0.2127	-0.2505	0.5091	-0.0114	-0.0536	0.3826	-0.0015	0.3688	11.5975	18.3182	15.528
2	2.5313	-1.1491	0.7807	1.9536	0.108	2.3854	0.0322	0.0653	0.1252	-0.555	-0.0289	0.098	-0.2477	-0.0763	-0.0553	0.5396	-0.0252	-0.013	0.477	0.0272	0.3786	10.8986	26.6615	15.3053
3	1.4563	-0.2679	-0.3129	2.7846	0.7102	1.5097	0.0047	-0.1387	-0.0373	0.1126	0.0848	-0.1576	0.1899	-0.0132	-0.1105	0.3541	0.005	0.0135	0.4217	0.0658	0.3133	19.7641	20.6118	29.0807
4	1.8698	0.1585	1.4723	3.9568	-0.0874	4.6975	-0.1046	-0.0583	-0.1207	-0.2556	0.178	-0.2309	0.1428	0.2846	-0.1099	0.3662	0.0136	0.0419	0.3759	0.017	0.375	20.6854	20.237	27.1289
5	7.6617	2.4903	2.7301	5.6215	2.99	6.8528	-0.3015	-0.6037	0.3826	-0.1082	0.0115	-0.0814	-1.4858	-0.6028	0.227	0.6695	0.0097	0.0166	0.4549	-0.0429	0.4388	9.7971	46.2362	34.1108
6	4.7716	-0.3554	-2.0572	3.6921	-2.6712	5.8945	0.0393	1.7558	0.1371	-1.253	0.3303	0.3976	0.587	-0.9967	-0.4396	0.6122	0.0437	-0.0805	0.7869	0.0867	0.4901	2.0535	37.6754	22.2384
7	5.8568	2.435	-0.3671	6.8946	-0.5212	3.0891	-0.038	-0.3828	0.3513	0.3014	0.1116	0.0629	-0.4674	-0.3455	-0.1031	0.4512	0.0766	-0.0052	0.4441	0.026	0.3757	12.0995	43.9625	29.3525
8	3.5164	-0.7154	0.5563	5.1042	-1.2714	2.5218	-0.3132	0.6295	0.4889	0.0015	0.5487	0.5812	-0.2624	-0.349	-0.0936	0.4488	0.0522	0.027	0.5314	0.1249	0.5164	11.8388	43.6812	25.5936
9	2.1937	-0.3822	0.585	2.8021	-0.2922	2.4137	0.0212	-0.0641	0.021	-0.1232	0.1627	0.5851	-0.1555	-0.6391	-0.1643	0.3381	0.0882	-0.0007	0.5363	0.0197	0.366	2.1956	35.2264	31.5197
10	6.5447	0.4505	3.22	1.9927	1.0496	3.4974	0.0411	-0.7494	0.1998	0.2325	-0.2218	0.1061	0.377	-0.4387	0.1897	0.3831	-0.0001	0.0698	0.7649	0.0729	0.4905	3.2432	30.776	44.634
11	0.8408	-0.4012	1.4662	2.4235	-0.2669	3.07	0.1052	-0.4801	-0.2104	0.1784	0.0135	0.0909	0.3709	-0.1699	-0.0701	0.4015	-0.0085	0.0602	0.58	0.0784	0.4122	3.4266	28.1481	39.8923
12	1.8602	1.3565	0.6979	4.4249	1.98	4.06	-0.0285	-0.0768	-0.0556	-0.096	0.5175	0.8665	-0.6144	-1.0382	-0.247	0.4443	0.2139	-0.0862	0.7242	0.0243	0.7027	-4.5977	42.6453	32.4158
13	5.6409	-1.1684	-1.7762	3.3513	0.7504	3.7546	-0.0264	0.394	-0.7148	-0.6046	-0.2952	0.1228	0.4684	-0.0344	0.2133	0.5958	-0.0266	0.0438	0.3285	-0.0274	0.43	29.6874	55.9085	4.7684
14	2.2612	-0.5917	-0.0059	4.2281	-1.112	2.875	-0.0385	0.0126	-0.07	-0.0539	0.0527	0.1656	0.087	-0.163	0.0007	0.4497	-0.0482	0.0192	0.3234	0.0112	0.3728	22.6156	64.9399	12.1287
15	5.4205	-0.9579	0.88	2.9962	1.1443	3.8459	-0.0951	-0.6719	0.329	0.8695	0.1184	-0.1095	0.0272	-0.1915	0.0212	0.6895	-0.0501	0.0056	0.4773	0.0342	0.4193	30.4817	49.8363	33.4722
16	3.3339	1.9583	0.2026	3.9308	-0.3081	1.7945	-0.1705	-0.109	-0.4442	-0.3449	0.008	-0.3031	0.3681	0.4728	0.203	0.4957	0.0327	0.044	0.3124	0.0458	0.4975	35.1955	49.0608	22.4737
17	2.6526	-2.1107	2.0584	3.9977	-3.0913	7.9719	-0.1852	-0.3819	-1.4094	0.5687	0.2913	-0.6036	0.0763	-0.1675	-0.0443	0.477	-0.0426	0.0542	0.3088	0.0834	0.8009	29.6917	43.1604	27.1484
18	2.0699	0.7062	-0.1032	1.8781	0.3057	1.3242	-0.1684	-0.1071	-0.1401	0.0985	-0.0183	-0.5708	-0.0197	0.2801	0.2903	0.5768	-0.0117	-0.0316	0.4171	0.0583	0.501	34.7622	51.9093	28.4962
19	3.4008	0.1261	0.3407	2.5843	-0.2224	3.8299	0.1579	-0.1731	0.4401	0.2431	-0.0275	-0.6112	-0.2877	0.5561	-0.1037	0.4989	-0.0736	-0.0116	0.3709	-0.0298	0.5511	38.063	66.7534	26.086
20	2.5997	0.6527	-1.1209	3.9802	0.6727	2.7111	-0.107	-0.4181	0.224	0.1766	-0.1467	-0.8184	-0.0745	0.389	0.2822	0.4987	-0.0242	-0.1074	0.4693	0.0201	0.6316	41.3737	59.4116	28.4878
21	5.0175	1.4319	0.8381	4.8547	0.0481	4.135	0.1444	0.5845	-0.4985	-0.7686	-0.272	-0.5501	0.171	0.0086	-0.0326	0.6629	0.0312	0.0158	0.5071	-0.0622	0.4636	18.1898	82.8508	-10.5113
22	3.7655	-1.3737	0.7757	2.9459	-0.6415	3.2895	0.169	0.4527	-0.199	-0.3531	-0.2615	0.1223	0.2166	-0.149	0.0796	0.4557	0.0184	0.0211	0.3533	-0.0349	0.3633	19.4023	84.7607	-3.8585
23	1.9073	-0.6626	0.5033	3.0384	-1.2502	4.1929	0.2873	0.1981	0.0399	-0.2742	-0.1655	-0.2028	0.0033	0.1473	-0.1348	0.4505	0.0373	0.0619	0.303	0.0119	0.4478	26.4413	84.1934	-1.9515
24	5.5235	-1.0015	1.421	0.9331	1.8104	6.0893	0.1094	-0.0802	0.221	0.3409	0.2647	-0.2239	-0.3278	0.1435	-0.4984	0.4396	0.0954	0.0231	0.4323	0.0177	0.4075	15.9582	111.2192	-5.5099
25	2.4198	0.1734	-3.5184	1.173	-0.3247	5.3128	-0.1614	0.7046	-0.5368	-0.8128	0.0667	-0.4175	0.7253	-1.0627	0.1336	0.4974	0.1112	-0.0518	0.6211	-0.086	0.5156	7.4621	98.2362	-12.489
26	2.5932	1.0384	-0.6548	2.9747	-1.5555	3.406	-0.0692	0.8205	0.6632	-0.031	0.1192	-0.0095	-0.2238	-0.6266	-0.1427	0.444	0.1087	-0.017	0.6374	0.1047	0.4748	17.5997	107.5382	-11.038
27	2.0718	1.4484	0.6674	1.9304	-0.958	2.481	-0.0021	0.1123	-0.0126	-0.202	-0.0357	0.0807	-0.0336	-0.4468	0.0211	0.4052	0.1061	-0.0016	0.4554	0.0183	0.4033	8.9111	100.3569	-3.7937
28	8.306	2.0369	1.6402	3.5772	1.2671	4.1473	-0.0565	-0.45	0.6865	0.5247	-0.0031	0.0965	-0.0316	-0.0205	-0.0019	0.4661	0.1244	0.0243	0.5584	0.0973	0.3796	8.064	102.528	10.4606
29	0.9235	0.5413	0.7126	2.364	0.4162	3.9493	-0.1514	-0.1773	-0.1995	0.3147	0.071	0.0631	0.1985	-0.4106	0.0794	0.4332	0.1133	0.0519	0.5631	0.0475	0.4654	8.4467	98.0772	7.1515
30	3.7376	0.0637	0.3696	6.0714	0.1548	4.4746	0.1651	0.148	0.4616	-0.3585	0.0699	0.8436	-0.3503	-1.0233	-0.1594	0.451	0.117	-0.1174	0.6838	0.0908	0.5453	1.5589	108.4805	-6.3631
31	2.8265	-0.0553	-1.409	2.8012	-0.8809	1.9355	0.0569	-0.0632	1.3093	-0.1595	0.0596	0.2022	-0.6706	-0.1969	-0.0675	0.561	0.0613	0.0612	0.5694	0.152	0.9597	-2.6313	54.5952	57.3958
32	3.3678	0.8123	0.2214	2.5512	0.5855	3.4552	-0.0595	0.2879	0.3316	-0.1074	0.192	-0.1317	-0.0584	0.3574	-0.1494	0.3038	-0.0042	0.1116	0.5031	0.0338	0.4233	6.4378	41.0379	57.29
33	3.4531	-0.7547	-0.5098	3.6451	0.4633	0.7281	0.424	-0.7976	0.3009	0.255	-0.0786	-0.1659	0.4137	-0.196	-0.3617	0.5386	-0.1031	0.1193	0.6658	-0.2212	0.5142	-1.6864	45.1019	84.3884
34	3.5364	3.6366	-1.168	4.389	0.0547	2.9232	-0.3315	-0.2706	1.0509	0.1527	0.3435	1.782	-0.9014	0.0917	-0.0687	0.5329	0.0643	0.0272	0.6441	-0.1434	1.0662	-10.3574	53.0223	72.3049
35	0.2834	-0.4282	0.7547	2.145	0.786	4.8654	0.2769	-0.7166	1.1318	0.6339	-0.4275	0.4996	0.0495	-0.4063	0.2077	0.4664	-0.0612	0.1662	0.5981	-0.2911	0.8584	-0.421	51.4986	80.6228
36	3.3637	-0.3342	0.1004	1.8675	0.1291	1.9053	0.3224	-0.2041	0.9206	0.0345	-0.0835	0.2156	-0.3594	-0.2063	-0.2147	0.3856	-0.0278	0.1726	0.5076	-0.0768	0.5717	-9.0669	44.103	73.3218
37	8.36	-1.5561	0.7587	5.5468	-0.4533	4.8515	0.0847	-0.6429	-0.5151	0.1458	0.1237	0.1475	0.7415	-0.0496	-0.1815	0.3712	-0.023	0.0201	0.5041	-0.051	0.3773	-9.6215	29.7548	73.9531
38	2.2396	-0.2918	1.6725	3.0964	0.4729	1.9831	0.1497	-0.0292	0.4458	0.0915	-0.2418	0.2158	0.0214	-0.3953	0.1273	0.3911	-0.0495	0.1373	0.5637	-0.0556	0.479	-11.8315	37.4322	73.5737
39	3.8388	-0.3513	1.1511	3.5274	-0.972	0.6748	0.0357	-0.4774	-0.857	-0.5071	-0.0673	-0.1199	0.6576	0.1595	0.1636	0.8603	-0.0414	0.0938	0.5108	0.1161	0.7023	40.4029	57.5105	56.1456
40	2.8335	0.4296	-1.3186	2.2492	-1.1761	3.4282	-0.473	-0.1443	-0.5226	0.0342	0.4504	0.0695	1.0543	-0.4233	0.0456	0.7737	-0.1075	0.0134	0.4715	0.0209	0.6352	37.5182	62.4299	53.2962
41	2.2678	0.7467	-1.2889	3.5331	-0.2929	3.5199	-0.3631	0.4456	-0.0055	-0.0778	0.3866	0.4864	0.7917	-0.7023	0.0365	0.687	-0.2099	-0.0818	0.5579	0.0031	0.5509	32.9952	66.8966	48.9282
42	7.8376	-3.1942	-0.2384	5.0648	-2.1806	2.93	0.2472	-0.7629	0.2208	-0.2005	0.1132	-0.1062	0.0937	0.3405	-0.5751	0.5875	0.0584	0.062	0.4985	0.0371	0.4978	42.715	78.1099	73.3109
43	2.4796	-0.8393	0.3856	2.0292	1.0196	0.8164	-0.0569	0.2198	-0.5216	-0.6372	-0.0766	-0.871	0.6226	-0.3186	-0.1476	0.6865	0.2331	-0.0045	0.6859	0.0219	0.6926	49.2355	64.0911	68.5966
44	2.5019	0.1078	-0.5003	1.4473	-0.0698	2.4351	-0.0265	-0.6512	-0.5332	0.4231	-0.013	0.5161	0.3442	0.0703	0.0663	0.6461	0.0753	0.0828	0.6494	0.131	0.5301	39.8587	72.8967	74.1836
45	2.3327	0.8802	-0.2324	3.0373	0.2281	2.145	-0.0526	-0.2855	-0.2369	0.5764	0.0341	0.1123	0.4027	0.2624	-0.0241	0.5989	0.0277	-0.0106	0.5588	0.0288	0.4611	45.8106	75.3523	69.6982
46	2.411	0.829	-0.9485	4.2263	1.3152	2.1136	-0.1341	-0.0325	-0.5204	-0.4601	0.2581	-0.199	0.2787	0.4316	-0.0964	0.5174	0.0719	-0.0392	0.5865	-0.0636	0.549	52.0491	76.6252	55.1878
47	1.0663	-0.3278	-0.6402	3.5975	-0.154	2.7651	0.0794	0.0463	-0.0741	-0.2588	0.1283	-0.2273	0.1646	0.2668	-0.2116	0.4685	0.0359	-0.0204	0.4799	-0.0862	0.4481	49.7435	79.7047	55.2331
48	3.1811	0.4461	-3.1275	6.7239	1.3912	3.5618	0.3458	-0.6339	-0.63	0.7994	-0.7463	-0.8617	0.0017	1.4931	0.4028	0.5933	0.1102	-0.2186	0.7705	0.0543	0.5637	56.0388	76.5705	72.2864

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1484 through 1494 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 1495 through 1531 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 1532 through 1564 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 1565 through 1603 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 1484 through 1493 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 1494 through 1501 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 1502 through 1509 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 1510 through 1523 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 1524 through 1554 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 1555 through 1564 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 1565 through 1589 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 1590 through 1602 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 1482 through 1519 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 1520 through 1602 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 1484 through 1493 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 1494 through 1509 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 1510 through 1519 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 1520 through 1542 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 1543 through 1574 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 1575 through 1603 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 1484 through 1500 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 1501 through 1574 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 1575 through 1603 )
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 1484 through 1493 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 1494 through 1501 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 1502 through 1519 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 1520 through 1554 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 1555 through 1564 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 1565 through 1589 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 1590 through 1603 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 1484 through 1531 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 1532 through 1602 )
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 1484 through 1493 )
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 1494 through 1501 )
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 1502 through 1519 )
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 1520 through 1554 )
37	X-RAY DIFFRACTION	37	chain 'H' and (resid 1555 through 1564 )
38	X-RAY DIFFRACTION	38	chain 'H' and (resid 1565 through 1602 )
39	X-RAY DIFFRACTION	39	chain 'I' and (resid 1485 through 1508 )
40	X-RAY DIFFRACTION	40	chain 'I' and (resid 1509 through 1564 )
41	X-RAY DIFFRACTION	41	chain 'I' and (resid 1565 through 1602 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 1483 through 1494 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 1495 through 1500 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 1501 through 1519 )
45	X-RAY DIFFRACTION	45	chain 'J' and (resid 1520 through 1542 )
46	X-RAY DIFFRACTION	46	chain 'J' and (resid 1543 through 1564 )
47	X-RAY DIFFRACTION	47	chain 'J' and (resid 1565 through 1589 )
48	X-RAY DIFFRACTION	48	chain 'J' and (resid 1590 through 1602 )

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