PDB-4zq9: X-ray structure of AAV-2 OBD bound to AAVS1 site 3:1

ID or keywords:

Entry

Database: PDB / ID: 4zq9

Title

X-ray structure of AAV-2 OBD bound to AAVS1 site 3:1

Components

DNA (5'-D(*CP*GP*CP*CP*CP*AP*GP*CP*GP*AP*GP*CP*GP*AP*GP*CP*GP*AP*GP*CP*G)-3')
DNA (5'-D(*GP*CP*GP*CP*TP*CP*GP*CP*TP*CP*GP*CP*TP*CP*GP*CP*TP*GP*GP*GP*C)-3')
Protein Rep68

Keywords

DNA BINDING PROTEIN/DNA / DNA binding protein / Adeno-Associated Virus / Nuclease / origin-binding protein / DNA BINDING PROTEIN-DNA complex

Function / homology

Function and homology information

symbiont-mediated arrest of host cell cycle during G2/M transition / symbiont entry into host cell via permeabilization of host membrane / viral DNA genome replication / symbiont-mediated perturbation of host cell cycle G1/S transition checkpoint / endonuclease activity / DNA helicase / forked DNA-dependent helicase activity / single-stranded 3'-5' DNA helicase activity / four-way junction helicase activity / double-stranded DNA helicase activity ...
Similarity search - Function

Biological species

Adeno-associated virus 2

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.6 Å

Authors

Musayev, F.N. / Zarate-Perez, F. / Escalante, C.R.

Funding support

United States, 1items

Citation

Journal: J.Biol.Chem. / Year: 2015
Title: Structural Insights into the Assembly of the Adeno-associated Virus Type 2 Rep68 Protein on the Integration Site AAVS1.
Authors: Musayev, F.N. / Zarate-Perez, F. / Bishop, C. / Burgner, J.W. / Escalante, C.R.

History

Deposition	May 8, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 23, 2015	Provider: repository / Type: Initial release
Revision 1.1	Sep 30, 2015	Group: Database references
Revision 1.2	Nov 25, 2015	Group: Database references
Revision 1.3	Sep 27, 2017	Group: Author supporting evidence / Database references / Derived calculations Category: citation / pdbx_audit_support / pdbx_struct_oper_list Item: _citation.journal_id_CSD / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.4	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5	Mar 6, 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	4zq9.cif.gz	288.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4zq9.ent.gz	233 KB	Display	PDB format
PDBx/mmJSON format	4zq9.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	4zq9_validation.pdf.gz	457.9 KB	Display	wwPDB validaton report
Full document	4zq9_full_validation.pdf.gz	461.4 KB	Display
Data in XML	4zq9_validation.xml.gz	22.5 KB	Display
Data in CIF	4zq9_validation.cif.gz	31.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/zq/4zq9 ftp://data.pdbj.org/pub/pdb/validation_reports/zq/4zq9	HTTPS FTP

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Related structure data

Related structure data	5bygC 4zo0 C: citing same article (ref.)
Similar structure data	2bkq-d 2oq0-d 1gdt-d 4typ-d 3znr-d 3zns-d 3bpf-d 6xeb-d 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
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PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: Protein Rep68

B: Protein Rep68

C: Protein Rep68

D: DNA (5'-D(*GP*CP*GP*CP*TP*CP*GP*CP*TP*CP*GP*CP*TP*CP*GP*CP*TP*GP*GP*GP*C)-3')

E: DNA (5'-D(*CP*GP*CP*CP*CP*AP*GP*CP*GP*AP*GP*CP*GP*AP*GP*CP*GP*AP*GP*CP*G)-3')

hetero molecules

86.2 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	71.097, 137.255, 79.249
Angle α, β, γ (deg.)	90.00, 111.72, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Protein Rep68 Mass: 24412.674 Da / Num. of mol.: 3 / Fragment: Origin binding domain (UNP residues 1-206) / Mutation: Y156F, C151S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Adeno-associated virus 2 (isolate Srivastava/1982) Strain: isolate Srivastava/1982 / Gene: Rep68 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: P03132, DNA helicase
#2: DNA chain	DNA (5'-D(GPCPGPCPTPCPGPCPTPCPGPCPTPCPGPCPTPGPGPGPC)-3') Mass: 6408.096 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Homo sapiens* (human)
#3: DNA chain	DNA (5'-D(CPGPCPCPCPAPGPCPGPAPGPCPGPAPGPCPGPAPGPCPG)-3') Mass: 6484.177 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) Homo sapiens* (human)
#4: Chemical	ChemComp-MN / MANGANESE (II) ION Mass: 54.938 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mn
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 58 / 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: 4.17 Å³/Da / Density % sol: 70.51 %
Crystal grow	Temperature: 273 K / Method: vapor diffusion / Details: PEG 6K, Sodium Citrate, Lithium Chloride

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Data collection

Diffraction	Mean temperature: 110 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X4A / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 4 / Detector: CCD / Date: Jul 10, 2013
Radiation	Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.6→30 Å / Num. obs: 105074 / % possible obs: 99.1 % / Redundancy: 7 % / Net I/σ(I): 12.4

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-2000		data reduction
HKL-2000		data scaling
PHENIX		phasing

Refinement

Resolution: 2.6→30 Å / SU ML: 0.26 / Cross valid method: FREE R-VALUE / σ(F): 1.29 / Phase error: 25.01 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2295	1949	5.28 %
R_work	0.2046	-	-
obs	0.2059	36888	85 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.6→30 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	4581	855	2	58	5496

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	5657
X-RAY DIFFRACTION	f_angle_d	1.676	7851
X-RAY DIFFRACTION	f_dihedral_angle_d	20.504	2151
X-RAY DIFFRACTION	f_chiral_restr	0.116	864
X-RAY DIFFRACTION	f_plane_restr	0.01	852

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 (%)
2.6-2.665	0.3395	63	0.2662	1174	X-RAY DIFFRACTION	40
2.665-2.7371	0.2967	86	0.276	1575	X-RAY DIFFRACTION	53
2.7371-2.8176	0.3323	115	0.2758	1868	X-RAY DIFFRACTION	65
2.8176-2.9084	0.2833	114	0.2706	2167	X-RAY DIFFRACTION	74
2.9084-3.0123	0.2962	134	0.2714	2472	X-RAY DIFFRACTION	84
3.0123-3.1328	0.2859	157	0.2542	2769	X-RAY DIFFRACTION	94
3.1328-3.2753	0.2935	171	0.2329	2864	X-RAY DIFFRACTION	98
3.2753-3.4478	0.2365	139	0.2187	2849	X-RAY DIFFRACTION	97
3.4478-3.6636	0.2104	173	0.2213	2884	X-RAY DIFFRACTION	99
3.6636-3.946	0.2136	162	0.2001	2943	X-RAY DIFFRACTION	99
3.946-4.3423	0.1806	162	0.1649	2879	X-RAY DIFFRACTION	99
4.3423-4.9688	0.1668	161	0.1524	2919	X-RAY DIFFRACTION	98
4.9688-6.2533	0.1819	168	0.1637	2891	X-RAY DIFFRACTION	99
6.2533-33.0273	0.2398	144	0.184	2685	X-RAY DIFFRACTION	89

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	0.0011	0.001	0.0029	0.0034	0.0011	0.0086	0.0226	0.0167	-0.0151	0.0494	0.0415	-0.0089	0.054	-0.0093	-0.0001	0.3797	-0.0666	0.0516	0.3061	0.0099	0.2137	-38.2156	-8.159	-17.7642
2	0.0136	0.0097	0.0006	0.0153	-0.0036	0.0019	-0.0233	0.0488	0.0193	-0.0273	0.0114	-0.0343	-0.0065	-0.0011	-0.0097	0.2327	-0.3242	0.0531	0.1302	-0.0591	0.167	-38.7281	-4.0125	-34.0252
3	0.0021	0.0005	0.002	0.0002	-0.0003	0.0013	-0.0327	0.0478	0.0039	0.0256	-0.0344	0.0106	0.0146	0.0118	0	0.7724	-0.1948	-0.0653	0.8861	0.0682	0.5352	-36.9635	-4.9635	-50.1358
4	0.0038	-0.003	0.0077	0.0007	0.0031	0.0192	-0.0302	0.1016	0.0251	-0.0186	0.0441	0.0055	0.0911	-0.0276	-0.0114	0.5402	-0.0807	0.0501	0.2867	-0.1097	0.3726	-30.2778	-11.7394	-48.0777
5	0.0285	0.0051	-0.0196	0.0157	0.0182	0.0372	-0.028	-0.0176	-0.0751	0.0039	-0.021	-0.0032	0.118	-0.0265	-0.0139	0.9052	-0.379	0.3224	0.1979	-0.1905	0.7243	-39.7721	-26.1604	-38.0334
6	0.1191	0.0788	0.0242	0.0507	0.0156	0.0068	-0.1089	0.0707	0.0081	-0.0694	-0.0631	0.0715	0.0861	-0.1421	-0.0541	0.5184	-0.3137	-0.0127	0.1648	-0.2117	0.0685	-39.5271	-16.3501	-43.1729
7	0.0036	-0.0062	0.0035	0.0035	-0.0029	0.0013	-0.0698	-0.0594	-0.0468	-0.0722	-0.0004	-0.0915	0.0022	0.0441	0	0.336	-0.0346	0.0241	0.1591	0.005	0.3107	-29.6827	-10.7279	-32.7469
8	0.0042	0.0029	0.0015	0.0014	0.001	0.0008	0.0022	-0.0206	0.0201	-0.0119	-0.0186	-0.0112	0.0117	0.0461	-0	0.3353	0.0286	-0.0737	0.2833	-0.0197	0.4612	-24.9783	-7.5959	-24.0735
9	0.003	0.0049	-0.0002	-0.0004	-0.0011	-0	-0.2001	-0.0916	-0.009	0.0977	0.0271	-0.0791	0.2452	0.0379	-0	0.3851	-0.0166	-0.0158	0.2001	0.0345	0.2845	-28.7678	-12.4824	-19.9703
10	0.022	-0.0047	-0.0213	0.0044	0.0163	0.0259	-0.1508	-0.0271	-0.006	0.1041	-0.1119	0.1217	0.0292	-0.0941	-0.0013	0.3525	-0.0823	0.0238	0.2141	-0.0255	0.1495	-42.1663	-8.892	-32.221
11	0.1269	-0.0121	-0.0036	0.0302	0.0205	0.0127	0.0534	-0.13	0.0846	0.058	-0.0223	-0.1033	0.0202	0.022	-0.0021	0.2768	-0.0236	-0.0436	0.1489	-0.0368	0.1334	-30.2237	0.4075	-17.8121
12	0.0057	0.0043	0.003	0.0048	0.0012	0.0078	-0.0588	0.0407	-0.0111	-0.108	-0.0565	-0.0934	-0.0338	0.0124	-0.0001	0.301	-0.0475	0.0461	0.1988	-0.0621	0.2551	-25.9638	-0.3497	-32.8133
13	0.1122	0.0426	0.1359	0.0158	0.051	0.1625	0.0567	0.1187	0.0399	-0.0598	0.1551	0.0124	-0.0004	-0.0192	0.0294	0.4342	-0.1543	0.0801	0.275	0.0074	0.2915	-28.066	0.1132	-41.1442
14	0.0022	0.0007	-0.003	0.0025	-0.0014	0.0035	0.0031	0.0268	0.0641	0.0244	0.0586	0.0121	-0.0449	0.0055	-0	0.4077	-0.0381	-0.0351	0.2733	0.0521	0.2447	-38.0661	2.6725	-37.1539
15	0.0205	0.012	-0.0069	0.0096	0.0031	0.0095	0.0371	-0.0722	0.0334	0.0236	-0.0509	0.0859	0.0574	-0.1162	0.002	0.2756	-0.0756	0.0972	0.2641	-0.0945	0.2393	-42.6763	3.4996	-21.6215
16	0.0035	0.0014	0.0022	0.0309	-0.0046	0.0036	-0.0282	-0.0519	-0.0674	0.0265	0.0007	0.0023	0.1169	-0.0231	-0	0.4735	-0.1102	0.0996	0.2592	-0.0206	0.2165	-42.6958	-8.9976	-16.0542
17	-0.0027	-0	-0.0013	0.0048	-0.0033	-0.0009	0.0524	-0.0298	-0.0894	0.1124	-0.0759	0.1469	0.0232	-0.078	-0.0229	0.4112	-0.5228	0.2095	0.2405	0.009	0.3245	-47.9149	-15.4068	-28.5019
18	0.1685	-0.0282	-0.0232	0.0861	0.0237	0.0097	-0.0571	-0.0652	-0.1803	0.1089	-0.0194	-0.0047	0.0413	-0.0066	-0.0355	0.6583	-0.1443	0.0812	-0.0535	0.2351	0.129	-36.4599	-19.9503	-26.1904
19	0.006	-0.0085	-0.0255	0.0119	0.0276	0.1008	-0.1288	0.0196	-0.1344	0.0267	-0.0838	-0.0069	0.0996	-0.0572	-0.0637	0.7815	-0.3806	0.223	0.1883	-0.0533	0.506	-43.5187	-24.4384	-27.7162
20	0.0312	0.0337	-0.0044	0.0346	-0.0041	0.0008	-0.0138	-0.011	-0.0319	0.0267	-0.0256	0.0087	0.0071	0.0187	-0.0162	0.8424	-0.5689	0.2159	0.4853	0.1328	0.42	-51.21	-23.9397	-20.4876
21	0.0466	0.0295	-0.0198	0.026	0.0064	0.0771	-0.0631	0.0201	0.1417	-0.0189	-0.0518	-0.0239	0.0219	-0.021	-0.0376	0.2381	0.0295	-0.1104	0.2079	-0.0855	0.2448	-9.1915	6.6583	5.1099
22	0.0015	-0.0014	0.0022	0.0018	-0.0027	-0.0002	-0.0488	0.0019	-0.0491	0.0186	0.0012	-0.015	0.0613	0.0501	0	0.668	-0.1154	-0.0496	0.2616	0.0139	0.2203	-7.5245	-14.5442	2.9648
23	0.0012	-0.0011	-0.0009	0.01	-0.0091	0.0082	0.0345	0.0262	-0.0545	0.0183	0.0039	-0.0098	0.0041	-0.0466	0	0.5199	-0.0212	-0.1451	0.4291	0.0014	0.3923	1.5489	-24.3103	5.84
24	0.0013	-0.0016	-0.001	0.0042	-0.004	0.0018	-0.0646	-0.0432	0.0292	-0.0186	-0.0599	-0.005	-0.0094	-0.0125	0	0.3847	0.0966	-0.0136	0.2475	0.0006	0.2559	3.2077	-18.475	10.8516
25	0.0015	-0.0009	-0.0021	0.0061	-0.0002	0.0141	0.0293	-0.0602	-0.0242	0.0539	-0.0093	-0.0084	-0.0178	-0.0206	-0	0.3325	-0.1685	-0.0774	0.4217	-0.0083	0.2016	-1.9874	-14.0772	19.983
26	0.004	-0.0007	-0.0016	0.0011	0	0.009	0.0318	-0.0898	0.0119	0.0756	0.115	0.0576	-0.0275	-0.0702	0	0.3432	-0.1279	0.0151	0.4465	-0.0374	0.199	-11.0537	-10.1099	24.5266
27	0.0104	-0.0067	0.0031	0.0077	0.0047	0.004	0.0822	-0.0356	0.071	0.01	-0.0518	0.0042	0.1343	-0.1075	0	0.2761	-0.0136	-0.046	0.2051	-0.0035	0.1679	-3.0882	-9.6651	11.2736
28	0.0088	-0.0003	0.0008	-0	-0.0005	0.0052	-0.0528	-0.0354	0.0542	0.0507	-0.0548	-0.1557	-0.0014	0.125	0	0.2155	-0.0387	-0.0756	0.2811	-0.0064	0.2705	3.7255	5.8194	5.4867
29	0.0022	-0.0059	0.0046	0.0309	-0.0232	0.0239	-0.0496	0.0224	0.0819	0.0508	-0.0935	-0.003	-0.0837	-0.1194	-0.0148	0.1915	-0.0232	-0.0364	0.2254	-0.0901	0.2852	-5.7785	3.3958	13.0181
30	0.0348	-0.0025	-0.0451	0.0117	-0.0043	0.0653	0.0068	0.0198	-0.001	-0.0272	0.042	0.0044	0.0023	-0.0119	0.0197	0.3515	-0.2492	-0.1923	0.6228	-0.045	0.2936	-17.1755	-10.2438	6.1274
31	0.0361	-0.0133	0.0169	0.0059	-0.0144	0.0152	-0.032	-0.0854	0.172	0.0384	0.0449	-0.0471	0.0558	-0.1035	0.0059	0.2775	-0.0282	-0.0738	0.1773	-0.0539	0.2695	-7.5604	3.8034	6.6418
32	0.1625	0.0108	-0.1734	0.0008	-0.0148	0.1891	-0.143	0.0542	0.0629	-0.0848	-0.0875	-0.0658	0.1812	0.1834	-0.0287	0.2673	0.0458	-0.0716	0.1743	0.0137	0.2205	-0.8532	6.3712	-4.5377
33	0.0108	-0.0029	-0.0049	0.0164	-0.0092	0.0039	-0.0043	0.0376	-0.0637	-0.1376	-0.0879	-0.1039	0.0571	0.0131	-0.0059	0.5147	0.1629	0.0186	0.2427	0.0096	0.276	3.3325	-9.793	-0.6709
34	0.0011	-0.0029	0.0017	0.0018	0.0021	0.0032	-0.0944	0.0466	-0.0439	-0.0238	-0.0566	-0.0286	0.0279	-0.0226	-0	0.7173	-0.0222	-0.2152	0.3293	-0.0926	0.4316	-8.5499	-9.8895	-4.9856
35	0.0059	-0.0009	0.0022	-0.0007	-0.0058	0.0123	-0.0499	-0.0476	0.1883	0.0294	0.0299	0.1364	0.0869	-0.2823	0	0.2258	0.0328	-0.0562	0.2443	-0.0407	0.2251	-13.5175	5.9586	-3.0944
36	0.0107	0.0016	0.0196	0.0009	0.0019	0.0403	0.0027	0.0051	0.0277	0.0172	-0.0008	-0.0008	-0.0322	-0.0781	0.004	0.2905	0.3275	0.1057	0.5111	-0.1899	0.2857	-16.3545	9.3496	12.8878
37	0.109	-0.018	0.0335	0.2342	-0.0845	0.0414	-0.0008	-0.0993	-0.0928	0.0629	0.0709	0.1819	0.0529	-0.3689	0.0333	0.223	-0.0768	-0.0132	0.4991	-0.0805	0.207	-13.7686	-2.8364	15.892
38	0.0017	0.0034	-0.003	0.0084	-0.009	0.0168	0.0155	-0.0491	0.0136	-0.0023	0.0172	-0.0301	-0.0553	-0.009	-0.0028	0.5462	0.0556	-0.0795	0.4429	-0.1672	0.2312	-8.0362	7.3958	21.4158
39	0.0037	0.0004	-0.0041	0.0001	0.0017	0.0041	0.0194	-0.0533	-0.0016	0.0886	0.0393	0.0473	-0.0704	-0.0439	-0	0.2616	-0.0148	0.0643	0.6581	-0.0685	0.2545	-13.8176	-0.6937	24.418
40	0.0037	-0.0046	-0.0079	-0.0017	0.0042	0.003	0.1304	-0.0436	0.1244	0.0334	0.0719	0.0119	-0.165	-0.0755	0.0871	0.4578	0.3205	0.2748	0.6045	-0.1662	0.161	-20.4459	7.696	22.7817
41	0.001	0.0015	-0.0002	0.005	0.0005	0.009	0.0121	0.0045	0.0052	-0.0213	0.0271	0.0127	0.007	-0.0003	0	0.2567	-0.0388	-0.0802	0.2762	0.0242	0.2449	-22.9622	30.8379	-28.7126
42	0.0002	-0.0021	-0.0026	0.0073	0.0129	0.0074	0.0459	-0.0192	0.0132	0.1031	0.0108	0.0331	-0.0864	0.0194	-0.0001	0.3174	-0.0046	-0.065	0.1728	-0.066	0.345	-22.848	40.2784	-13.168
43	0.0981	-0.0219	-0.003	0.0078	-0.002	0.0003	0.0224	-0.0927	0.0341	0.0699	-0.0402	0.0623	-0.0343	0.0011	-0.0035	0.4825	-0.0864	0.0244	0.189	-0.0452	0.3501	-11.5537	53.6945	-6.2264
44	0.0059	0.0023	0.002	0.0007	-0.0016	0.0034	0.0968	-0.025	0.0799	-0.0751	0.0513	0.0268	-0.0436	0.038	0	0.3511	0.0764	0.0528	0.2513	0.0954	0.4893	-15.8563	57.5653	-20.1004
45	-0.0001	0.0001	-0.0008	0.0019	0.0037	0.01	0.0032	0.0366	0.0285	-0.0432	-0.0016	0.0049	-0.0112	-0.036	-0.003	0.5512	0.1613	-0.1143	0.3781	0.2536	0.6821	-22.8615	57.7604	-29.9291
46	0.0003	-0.0012	0.0007	0.0023	0.0016	0.0032	0.1292	-0.0249	0.0988	0.0374	0.0815	0.0175	-0.0457	-0.0015	-0	0.435	0.1335	0.0629	0.2771	-0.0306	0.6352	-24.9055	57.59	-17.6918
47	0.0343	0.0296	-0.0586	0.0289	-0.0434	0.0958	0.0644	0.0023	0.06	0.0906	-0.0506	0.0757	-0.1011	0.0562	0.0045	0.2412	0.0386	-0.0285	0.159	0.0238	0.2545	-14.6993	44.7906	-17.5513
48	0.0063	-0.0064	-0.0072	0.0045	0.0032	0.0032	-0.0322	0.0986	0.0516	-0.0618	-0.0177	-0.0575	-0.0304	-0.0228	-0	0.2469	0.0089	0.0426	0.2628	0.0409	0.2734	-9.4245	32.6305	-26.4611
49	0.0059	0.0053	-0.0031	0.0007	0.0007	-0.0018	0.0451	0.0183	0.0262	-0.0268	-0.0071	0.0946	0.0419	-0.0332	0	0.327	0.0157	-0.0962	0.2743	0.0265	0.2281	-20.5867	41.1648	-26.5995
50	0.0033	-0.0006	-0.0006	0.0004	-0.0008	0.0005	-0.0161	-0.0187	-0.0065	0.0269	0.0583	0.0247	-0.0014	-0.0167	0	0.3878	0.0756	0.1304	0.304	0.0696	0.675	-29.0412	44.6724	-13.267
51	0.0047	0.0096	0.0052	0.0075	0.0082	0.0073	-0.0034	0.1528	0.1016	-0.1474	0.0555	0.0795	0.0898	0.0626	-0	0.2929	-0.0018	0.0093	0.2752	-0.0187	0.2718	-20.0407	34.0073	-26.2409
52	0.0535	-0.0057	-0.0211	0.024	-0.0076	0.0817	-0.108	0.0938	-0.0704	0.0275	-0.1071	-0.0792	0.0396	0.0673	-0.0713	0.1628	-0.0129	-0.0081	0.227	0.0152	0.0933	-14.8526	24.2167	-20.3773
53	0.0014	-0.0014	0.0003	0.0011	-0.0017	0.0027	-0.0247	-0.0702	-0.0217	0.0803	-0.0353	0.0191	-0.0074	0.0673	-0	0.3497	-0.0025	-0.1374	0.1649	0.0164	0.2368	-11.0148	34.238	-10.8935
54	0.0002	0.0003	-0.0026	0.0015	0.0007	0.0038	0.091	-0.0083	-0.0381	0.0846	0.0594	-0.0494	0.0023	-0.0025	0	0.4496	-0.0103	-0.0761	0.2482	-0.0349	0.2435	-10.3014	40.5695	-7.3859
55	0.003	0.0014	0.0016	0.0005	-0.0002	-0.0001	0.0147	0.0013	-0.0179	0.0515	0.0373	0.0344	-0.0375	-0.0214	0	0.5221	-0.132	0.0086	0.5245	0.0019	0.4337	-21.9421	35.808	-5.7764
56	0.0207	-0.002	-0.0005	0.0213	0.0287	0.0596	0.0606	0.1325	0.0317	0.0673	-0.0585	0.1733	-0.1126	-0.1881	0.0068	0.2344	-0.0621	-0.0501	0.1556	-0.0125	0.2788	-27.067	26.7912	-17.0096
57	-0.0005	0.0016	0.0003	0.0139	-0.012	0.0192	-0.0281	0.1041	0.031	-0.0288	-0.0189	0.0511	-0.0233	-0.0079	0.0001	0.4178	0.009	-0.2344	0.3417	0.0339	0.3682	-27.4051	30.7306	-30.5758
58	0.2288	0.1243	0.0126	0.085	0.0003	0.0736	0.1711	0.2247	0.2002	-0.1932	0.0301	0.5563	0.0057	-0.1662	0.0417	0.3278	0.0557	-0.1061	0.3402	0.1205	0.3473	-26.4281	44.778	-28.5468
59	0.0117	-0.0088	0.0267	0.0051	-0.0115	0.0315	0.0615	0.0975	0.069	-0.1108	0.0332	0.0038	-0.0359	-0.0768	0.0377	0.3587	0.248	-0.2958	0.3689	0.4749	0.5912	-29.6369	50.0825	-33.8014
60	0.0081	0.0016	-0.0007	0.003	0.0012	0.0021	0.0146	0.0179	-0.0071	-0.0311	-0.0073	-0.0374	-0.018	-0.006	-0	0.7373	0.0002	-0.312	0.7981	0.2172	0.6681	-36.0924	40.7126	-40.7673
61	0.0261	0.0198	0.0044	0.0191	-0.001	0.0056	-0.0768	-0.0233	-0.0079	-0.0169	-0.0379	0.061	0.0423	-0.0854	-0.0131	0.1974	-0.0598	0.1048	0.5671	-0.0568	0.3897	-51.1353	13.6617	-20.0583
62	0.0252	0.0018	-0.0071	0.016	-0.0008	0.0157	0.0739	-0.0576	0.1586	0.1403	-0.124	0.0662	0.0165	-0.0074	-0.0171	0.18	-0.0356	0.037	0.2451	-0.0836	0.2333	-32.5279	13.9898	-12.4089
63	0.0614	0.0273	-0.1215	0.1947	-0.1356	0.2698	-0.031	-0.0533	-0.1542	-0.1633	-0.2019	-0.1972	-0.0668	0.3238	-0.199	0.0568	0.0042	0.0811	0.1872	0.0505	0.3473	-3.4849	13.4746	-15.6253
64	0.0444	0.0143	-0.0048	0.0105	-0.0142	0.0138	0.0463	-0.0492	0.0824	-0.0369	-0.0109	-0.0595	-0.1248	-0.0075	-0.0007	0.2312	-0.0101	0.0871	0.5185	0.0436	0.6574	9.8345	15.8794	-19.4689
65	0.022	0.0621	0.0117	0.1686	-0.0604	0.0737	-0.0779	0.0797	-0.0095	0.0198	-0.0357	-0.1048	0.0122	0.0216	-0.0793	0.1122	0.0263	0.0284	0.1947	-0.0421	0.2068	-13.79	13.221	-15.2637
66	0.0631	-0.0133	-0.0459	0.0178	0.0031	0.0291	-0.0324	-0.0798	0.092	0.1502	-0.0123	0.1386	0.0045	-0.1222	-0.0307	0.2229	-0.0444	0.0678	0.3126	-0.101	0.3352	-42.7694	12.3157	-13.2488

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:6)
2	X-RAY DIFFRACTION	2	(chain A and resid 7:12)
3	X-RAY DIFFRACTION	3	(chain A and resid 13:25)
4	X-RAY DIFFRACTION	4	(chain A and resid 26:34)
5	X-RAY DIFFRACTION	5	(chain A and resid 35:44)
6	X-RAY DIFFRACTION	6	(chain A and resid 45:55)
7	X-RAY DIFFRACTION	7	(chain A and resid 56:64)
8	X-RAY DIFFRACTION	8	(chain A and resid 65:69)
9	X-RAY DIFFRACTION	9	(chain A and resid 70:79)
10	X-RAY DIFFRACTION	10	(chain A and resid 80:96)
11	X-RAY DIFFRACTION	11	(chain A and resid 97:110)
12	X-RAY DIFFRACTION	12	(chain A and resid 111:119)
13	X-RAY DIFFRACTION	13	(chain A and resid 120:125)
14	X-RAY DIFFRACTION	14	(chain A and resid 126:131)
15	X-RAY DIFFRACTION	15	(chain A and resid 132:145)
16	X-RAY DIFFRACTION	16	(chain A and resid 146:150)
17	X-RAY DIFFRACTION	17	(chain A and resid 151:166)
18	X-RAY DIFFRACTION	18	(chain A and resid 167:174)
19	X-RAY DIFFRACTION	19	(chain A and resid 175:185)
20	X-RAY DIFFRACTION	20	(chain A and resid 186:193)
21	X-RAY DIFFRACTION	21	(chain B and resid 2:9)
22	X-RAY DIFFRACTION	22	(chain B and resid 10:15)
23	X-RAY DIFFRACTION	23	(chain B and resid 16:26)
24	X-RAY DIFFRACTION	24	(chain B and resid 27:32)
25	X-RAY DIFFRACTION	25	(chain B and resid 33:36)
26	X-RAY DIFFRACTION	26	(chain B and resid 37:48)
27	X-RAY DIFFRACTION	27	(chain B and resid 49:61)
28	X-RAY DIFFRACTION	28	(chain B and resid 62:74)
29	X-RAY DIFFRACTION	29	(chain B and resid 75:82)
30	X-RAY DIFFRACTION	30	(chain B and resid 83:88)
31	X-RAY DIFFRACTION	31	(chain B and resid 89:100)
32	X-RAY DIFFRACTION	32	(chain B and resid 101:114)
33	X-RAY DIFFRACTION	33	(chain B and resid 115:124)
34	X-RAY DIFFRACTION	34	(chain B and resid 125:130)
35	X-RAY DIFFRACTION	35	(chain B and resid 131:148)
36	X-RAY DIFFRACTION	36	(chain B and resid 149:155)
37	X-RAY DIFFRACTION	37	(chain B and resid 156:171)
38	X-RAY DIFFRACTION	38	(chain B and resid 172:177)
39	X-RAY DIFFRACTION	39	(chain B and resid 178:184)
40	X-RAY DIFFRACTION	40	(chain B and resid 185:194)
41	X-RAY DIFFRACTION	41	(chain C and resid 2:6)
42	X-RAY DIFFRACTION	42	(chain C and resid 7:13)
43	X-RAY DIFFRACTION	43	(chain C and resid 14:32)
44	X-RAY DIFFRACTION	44	(chain C and resid 33:37)
45	X-RAY DIFFRACTION	45	(chain C and resid 38:43)
46	X-RAY DIFFRACTION	46	(chain C and resid 44:50)
47	X-RAY DIFFRACTION	47	(chain C and resid 51:63)
48	X-RAY DIFFRACTION	48	(chain C and resid 64:75)
49	X-RAY DIFFRACTION	49	(chain C and resid 76:82)
50	X-RAY DIFFRACTION	50	(chain C and resid 83:90)
51	X-RAY DIFFRACTION	51	(chain C and resid 91:99)
52	X-RAY DIFFRACTION	52	(chain C and resid 100:112)
53	X-RAY DIFFRACTION	53	(chain C and resid 113:118)
54	X-RAY DIFFRACTION	54	(chain C and resid 119:124)
55	X-RAY DIFFRACTION	55	(chain C and resid 125:130)
56	X-RAY DIFFRACTION	56	(chain C and resid 131:145)
57	X-RAY DIFFRACTION	57	(chain C and resid 146:150)
58	X-RAY DIFFRACTION	58	(chain C and resid 151:177)
59	X-RAY DIFFRACTION	59	(chain C and resid 178:190)
60	X-RAY DIFFRACTION	60	(chain C and resid 191:196)
61	X-RAY DIFFRACTION	61	(chain D and resid 1:4)
62	X-RAY DIFFRACTION	62	(chain D and resid 5:11)
63	X-RAY DIFFRACTION	63	(chain D and resid 12:21)
64	X-RAY DIFFRACTION	64	(chain E and resid 22:25)
65	X-RAY DIFFRACTION	65	(chain E and resid 26:35)
66	X-RAY DIFFRACTION	66	(chain E and resid 36:42)

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