PDB-4znl: Thermus Phage P74-26 Large Terminase ATPase domain bound to ADP B...

ID or keywords:

Entry

Database: PDB / ID: 4znl

Title

Thermus Phage P74-26 Large Terminase ATPase domain bound to ADP Beryllium Fluoride

Components

Phage terminase large subunit

Keywords

VIRAL PROTEIN / DNA Translocation

Function / homology

Function and homology information

viral terminase, large subunit / viral DNA genome packaging /

Hydrolases; Acting on ester bonds; Endodeoxyribonucleases producing 5'-phosphomonoesters / chromosome organization /

Hydrolases; Acting on acid anhydrides; Acting on acid anhydrides to facilitate cellular and subcellular movement /

endonuclease activity /

ATP hydrolysis activity /

ATP binding /

metal ion binding
Similarity search - Function

Biological species

Thermus phage P7426 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.068 Å

Authors

Hilbert, B.J. / Hayes, J.A. / Stone, N.P. / Duffy, C.M. / Kelch, B.A.

Funding support

United States, 2items

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2015
Title: Structure and mechanism of the ATPase that powers viral genome packaging.
Authors: Hilbert, B.J. / Hayes, J.A. / Stone, N.P. / Duffy, C.M. / Sankaran, B. / Kelch, B.A.

History

Deposition	May 4, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 8, 2015	Provider: repository / Type: Initial release
Revision 1.1	Aug 5, 2015	Group: Database references
Revision 1.2	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_conn Item: _citation.journal_id_CSD / _database_2.pdbx_DOI ..._citation.journal_id_CSD / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_comp_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_label_atom_id / _pdbx_struct_conn_angle.ptnr2_label_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4znl.cif.gz	340.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4znl.ent.gz	278.5 KB	Display	PDB format
PDBx/mmJSON format	4znl.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/zn/4znl ftp://data.pdbj.org/pub/pdb/validation_reports/zn/4znl	HTTPS FTP

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Related structure data

Related structure data	4zniSC 4znjC 4znkC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5bua-d 3nuq-d 4znj-d 2f95-d 4fxw-2 4rot-d 4htp-2 4csk-d 5j3e-2 3qxl-2 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

4zniSC

4znjC

4znkC

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	#150 - Jun 2012 Sliding Clamps similarity (1) #168 - Dec 2013 DNA Helicase similarity (1) #190 - Oct 2015 Two-component Systems similarity (1)

Deposited unit

A: Phage terminase large subunit

B: Phage terminase large subunit

C: Phage terminase large subunit

hetero molecules

96.6 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Phage terminase large subunit

hetero molecules

defined by author
32.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Phage terminase large subunit

hetero molecules

defined by author
32.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Phage terminase large subunit

hetero molecules

defined by author
32.2 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	76.920, 76.920, 131.120
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	145
Space group name H-M	P3₂

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Protein , 1 types, 3 molecules ABC

#1: Protein	Phage terminase large subunit Mass: 31580.732 Da / Num. of mol.: 3 / Fragment: residues 1-256 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Thermus phage P7426 (virus) / Gene: P74p84 / Plasmid: pet24a / Production host: Escherichia coli (E. coli) / Strain (production host): BLR DE3 / References: UniProt: A7XXR1

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Non-polymers , 5 types, 502 molecules

#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Formula: Mg
#3: Chemical	ChemComp-BEF / BERYLLIUM TRIFLUORIDE ION Mass: 66.007 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Formula: BeF₃
#4: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate Mass: 427.201 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#5: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO₄
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 490 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.33 Å³/Da / Density % sol: 47.17 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 19% (w/v) PEG 3350, 0.05 M ammonium sulfate, and 0.1 M tri-sodium citrate pH 5.0

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: NSLS / Beamline: X25 / Wavelength: 1.1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 24, 2014
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.1 Å / Relative weight: 1
Reflection	Resolution: 2.068→38.46 Å / Num. obs: 51948 / % possible obs: 98.02 % / Redundancy: 4.8 % / R_merge(I) obs: 0.058 / Net I/σ(I): 14.24
Reflection shell	Resolution: 2.068→2.142 Å / Redundancy: 4.7 % / R_merge(I) obs: 0.23 / Mean I/σ(I) obs: 6.39 / % possible all: 98.03

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX	1.9_1692	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4ZNI

4zni

Resolution: 2.068→38.46 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 2 / Phase error: 23.71 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2375	2400	4.62 %
R_work	0.196	-	-
obs	0.198	51946	98.02 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.068→38.46 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6289	0	15	490	6794

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	6578
X-RAY DIFFRACTION	f_angle_d	0.985	8955
X-RAY DIFFRACTION	f_dihedral_angle_d	15.923	2446
X-RAY DIFFRACTION	f_chiral_restr	0.036	905
X-RAY DIFFRACTION	f_plane_restr	0.004	1159

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 (%)
2.068-2.1107	0.3095	138	0.245	2867	X-RAY DIFFRACTION	97
2.1107-2.1566	0.2668	142	0.2416	2960	X-RAY DIFFRACTION	100
2.1566-2.2068	0.2602	147	0.2222	3022	X-RAY DIFFRACTION	100
2.2068-2.2619	0.2715	147	0.2137	2986	X-RAY DIFFRACTION	100
2.2619-2.3231	0.2399	141	0.2038	2942	X-RAY DIFFRACTION	100
2.3231-2.3914	0.2445	143	0.1992	2976	X-RAY DIFFRACTION	100
2.3914-2.4686	0.2238	150	0.1909	2949	X-RAY DIFFRACTION	100
2.4686-2.5568	0.2784	148	0.1979	2996	X-RAY DIFFRACTION	100
2.5568-2.6592	0.2722	140	0.2029	2972	X-RAY DIFFRACTION	100
2.6592-2.7802	0.2502	140	0.201	2954	X-RAY DIFFRACTION	100
2.7802-2.9267	0.2401	151	0.1933	2968	X-RAY DIFFRACTION	100
2.9267-3.11	0.212	131	0.191	2963	X-RAY DIFFRACTION	99
3.11-3.35	0.223	141	0.1922	2915	X-RAY DIFFRACTION	98
3.35-3.6869	0.2421	142	0.1911	2783	X-RAY DIFFRACTION	94
3.6869-4.2198	0.2177	134	0.1892	2701	X-RAY DIFFRACTION	91
4.2198-5.3143	0.1988	128	0.1704	2645	X-RAY DIFFRACTION	89
5.3143-38.4666	0.2361	137	0.1931	2947	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	0.0262	0.0187	-0.0039	0.0409	0.0428	0.2071	0.0527	0.0845	0.008	-0.1342	0.1151	0.0645	0.0742	-0.0683	0.1957	0.1359	-0.0498	0.0058	0.1841	0.0417	0.1889	-37.6073	67.1437	-12.9493
2	0.0598	-0.0074	0.0928	0.0369	0.0135	0.1621	0.0396	0.0142	-0.0357	0.0261	0.0225	0.0227	0.1223	-0.0312	0.0151	0.2278	-0.0408	0.0457	0.0961	0.0409	0.2429	-32.8958	65.2708	-18.352
3	0.1145	0.0369	-0.01	0.0148	-0.019	0.0847	-0.0482	-0.0178	-0.0154	0.0376	0.0005	0.0111	0.0212	0.0115	-0.0526	0.1295	0.054	-0.033	0.0591	-0.022	0.163	-23.2076	68.909	-14.4696
4	0.19	0.1104	-0.0502	0.1704	-0.0756	0.0412	0.1253	0.0529	0.1463	0.0754	0.0019	0.0712	0.0456	-0.1003	0.1553	0.1375	-0.0308	0.001	0.1045	0.0066	0.1796	-33.8928	73.7461	-20.2108
5	0.1125	0.0495	-0.0532	0.0525	-0.0174	0.0692	0.0147	0.0831	0.1252	-0.0033	0.0957	0.0984	-0.0916	-0.0905	0.0545	0.1298	0.0341	-0.0049	0.1066	0.0422	0.2043	-33.8599	84.9706	-19.793
6	0.0109	-0.0101	-0.0013	0.0088	0.0039	0.0046	0.0563	0.0698	-0.0035	0.0531	0.0252	0.0515	0.0513	-0.049	-0.0001	0.1793	-0.0395	0.0523	0.2763	0.0061	0.265	-45.3541	79.3843	-10.9106
7	0.0714	-0.0397	0.041	0.0451	-0.012	0.0682	-0.0561	-0.0299	0.0416	0.0379	-0.0337	0.0495	0.0032	-0.0173	-0.0814	0.2945	0.182	0.0864	0.2571	0.0608	0.3095	-42.3396	87.1814	-5.0903
8	0.0001	0.0004	0.0006	0	-0.0001	0	0.0189	0.0189	0.0557	0.0121	0.0425	0.042	-0.0895	-0.0706	0.0137	0.2074	0.0538	0.0279	0.1248	0.0573	0.3749	-38.4514	93.7474	-15.5859
9	0.0714	0.062	-0.0764	0.0532	-0.0486	0.1807	-0.0762	-0.0891	0.0337	0.1954	-0.0127	-0.0155	-0.0098	-0.0098	-0.0491	0.2518	0.1092	0.0861	0.222	0.0042	0.2232	-39.7455	85.1428	2.386
10	0.0932	-0.0182	-0.0493	0.0148	0.0164	0.031	0.0863	-0.0414	0.0716	-0.0134	0.1227	0.0193	-0.0384	0.024	0.0668	0.2374	-0.0302	0.0148	0.1568	0.0727	0.2297	-30.6381	89.5815	-21.096
11	0.1543	-0.0039	0.0855	0.0048	-0.0206	0.1445	-0.077	0.0645	0.1347	-0.0133	0.0985	-0.0299	-0.3414	0.114	0.054	0.1661	-0.0294	-0.0019	0.0925	0.0051	0.2093	-23.7438	84.6662	-22.9587
12	0.0144	-0.0129	-0.0074	0.0244	0.0105	0.0049	-0.019	0.0192	-0.066	0.1041	0.0254	-0.0569	0.0182	0.0703	0.0031	0.1923	0.0178	-0.0328	0.0947	-0.0381	0.1981	-19.8472	80.963	-14.7088
13	0.0591	0.0428	-0.001	0.0356	0.0152	0.0456	-0.0131	0.0276	0.0382	0.0011	0.0704	0.0513	-0.0034	-0.0262	0.0047	0.0789	0.0214	-0.0285	0.1259	-0.0115	0.21	-28.4539	74.1514	-27.994
14	0.1377	0.0683	0.0363	0.1117	-0.0328	0.0469	-0.0151	0.0706	0.0448	0.0044	0.1683	-0.128	0.1711	0.2334	0.1115	0.1362	0.0383	-0.022	0.1768	-0.0455	0.1866	-20.1236	69.9666	-30.4768
15	0.0599	-0.0072	-0.0664	0.0043	0.0056	0.0739	0.0307	0.0053	-0.0049	0.004	0.0085	0.0435	0.03	-0.0217	0.0123	0.198	-0.0758	-0.0147	0.1635	-0.0362	0.3118	-23.8363	59.9716	-36.3147
16	0.0297	-0.019	-0.003	0.0142	0.0008	0.0004	0.0099	-0.042	0.0493	0.0795	0.1159	-0.1663	0.031	0.1151	0.0613	0.1128	0.0531	-0.0345	0.2152	-0.0866	0.2044	-15.5798	65.1492	-26.3146
17	0.0413	0.0717	-0.0931	0.2628	-0.0976	0.2458	-0.0172	0.0277	0.0412	0.0582	0.1347	0.0468	0.106	-0.0154	0.136	0.2708	-0.0176	-0.0007	0.1158	0.0139	0.1719	-34.7514	63.639	-30.3598
18	0.0038	-0.0006	0.0029	0.006	0	0.0025	0.01	0.0516	0.0201	0.0245	0.0448	-0.0233	-0.0167	-0.079	-0.0001	0.6151	-0.1014	-0.1172	0.6782	0.2552	0.6031	-44.6999	62.5897	-35.3387
19	0.0193	0.0373	-0.0172	0.0803	-0.0595	0.1018	0.1419	-0.1208	-0.0874	0.0065	0.1009	0.0645	-0.1279	0.0152	0.0946	0.1622	-0.0186	-0.0336	0.1605	0.0154	0.1727	-37.1344	68.0671	-43.0622
20	0.0172	0.0033	-0.0006	0.0056	-0.0005	0.003	0.038	0.025	-0.0214	-0.0097	0.0738	-0.0349	0.0021	0.0624	0.0212	0.2312	-0.0059	-0.031	0.1889	-0.0554	0.1754	-25.3777	69.0064	-39.1682
21	0.0003	0.0004	-0.0012	0	-0.0007	0.0073	0.0394	-0.0343	-0.0427	-0.0063	0.0041	0.039	0.024	-0.0009	0.0001	0.5485	-0.0674	-0.1138	0.2954	0.0349	0.304	-7.9504	78.8214	-3.8202
22	0.0335	-0.018	-0.0084	0.0107	0.0057	0.06	-0.0334	0.0302	-0.0363	-0.0171	0.0073	-0.0476	-0.0209	0.0973	0.0134	0.3185	-0.2006	0.1021	0.4413	-0.1302	0.2803	0.9755	90.9214	-0.7454
23	0.0069	0.0049	0.0098	0.0036	0.0069	0.0134	-0.0178	-0.0524	0.0122	0.0171	-0.0455	-0.0129	-0.021	-0.0002	-0.0156	0.282	-0.1529	0.02	0.6014	-0.1258	0.2425	2.7125	87.1542	10.07
24	0.0117	0.0026	-0.0126	0.0017	-0.0033	0.0116	0.1907	0.0305	0.0194	-0.1345	0.0401	-0.0205	0.0869	0.2513	-0.0001	0.2524	0.0247	-0.0101	0.2867	-0.0626	0.1951	-4.7992	80.128	5.8602
25	0.0063	0.0063	-0.0111	0.0087	-0.0086	0.0177	0.0931	-0.205	-0.0073	0.0638	0.0576	0.1186	-0.0201	0.0655	0.0299	0.3024	-0.0571	-0.0355	0.2604	-0.0242	0.1558	-9.5065	82.0875	15.2526
26	0.0479	-0.0244	0.0158	0.0246	0.0436	0.2576	-0.0246	0.04	0.1426	-0.0305	0.1041	-0.0982	-0.0307	-0.0208	0.0594	0.2015	-0.1092	0.0312	0.246	-0.0798	0.2052	-7.8849	90.3878	7.3961
27	0.1732	-0.0181	-0.1047	-0.0001	-0.0016	0.25	0.0953	-0.224	0.2734	0.3365	-0.0373	0.1404	-0.1718	0.0412	0.0025	0.2731	-0.0169	0.072	-0.0297	-0.2911	0.1048	-17.4466	93.079	6.7285
28	0.0696	0.0626	-0.0021	0.0816	-0.0197	0.0431	-0.0405	0.0318	0.0563	-0.0049	-0.0126	0.0428	-0.0509	0.0351	-0.0899	0.6119	-0.272	0.0392	0.2775	-0.0843	0.275	-9.2528	99.4653	4.8915
29	0.0202	0.012	0.0262	0.0474	0.0545	0.0719	0.0441	-0.0492	0.0309	0.0276	-0.0164	0.0342	0.0052	0.0101	0.0178	0.5301	-0.2644	0.0016	0.322	-0.0017	0.37	-6.7348	99.8769	-8.3075
30	0.0351	-0.0052	-0.0053	0.0437	-0.0124	0.0539	-0.0247	-0.0304	0.0487	0.0463	0.0474	0.0233	-0.0218	-0.0278	0.0387	0.5092	0.1045	0.1138	0.0785	0.0191	0.3287	-20.8402	103.1123	2.6626
31	0.672	0.164	-0.0115	0.4847	-0.3057	0.2867	-0.0772	0.1347	0.1798	-0.153	0.1091	-0.2253	-0.0618	0.0895	-0.0505	0.3253	-0.0851	0.0154	0.1103	-0.0402	0.2188	-14.1084	99.9735	-12.2354
32	0.0022	0.001	0.0023	0.0081	-0.0021	0.0034	-0.0948	-0.0137	0.0259	-0.0063	-0.0085	0.0163	-0.0219	-0.006	0.0001	0.351	-0.0371	0.0473	0.3959	0.045	0.2708	-16.8096	98.3416	-17.7023
33	0.1613	-0.0007	0.0995	0.036	-0.0713	0.2534	-0.1097	-0.0702	0.1132	0.0054	0.047	-0.0012	-0.1447	-0.0539	-0.0543	0.2648	0.028	0.0564	0.0998	-0.0589	0.2994	-21.9523	94.0476	5.4455
34	0.0095	-0.0009	0.0014	0.0066	-0.0017	0.0054	-0.0018	-0.0134	0.0056	-0.0066	0.0051	0.0575	-0.0053	-0.0274	0	0.3778	0.0788	0.0123	0.4563	-0.0279	0.5237	-30.854	90.7416	10.5679
35	0.394	-0.0487	0.1261	0.0075	-0.0177	0.0941	0.1843	-0.2799	0.0493	0.1086	-0.0706	0.0136	0.0696	-0.0679	0.1309	0.1943	-0.0495	0.0169	0.1361	-0.0479	0.1151	-21.4723	82.721	8.7416
36	0.0234	0.0082	0.0099	0.0081	-0.0014	0.0162	0.0017	-0.0218	0.032	0.0387	0.0019	-0.0319	0.0029	0.0184	0.0196	0.4161	-0.1111	-0.0026	0.3117	-0.0548	0.1671	-14.9714	81.3082	22.0993
37	0.1458	-0.0422	0.0958	0.0487	-0.016	0.1583	0.1032	-0.0777	-0.1393	-0.0123	-0.0922	-0.0021	0.1612	0.1135	-0.1009	0.5095	-0.0224	-0.1409	0.2337	0.0649	0.1607	-10.7238	70.4898	18.26
38	0.0269	-0.0344	-0.0153	0.0464	0.0202	0.0089	-0.0136	-0.0645	0.0279	0.0764	-0.0473	-0.0799	-0.0458	0.0592	-0.1845	0.2867	-0.0146	-0.1767	0.4664	-0.0374	0.1687	-2.4745	79.9968	18.4932
39	0.0289	0.0142	-0.014	0.012	0.0009	0.0258	0.0139	0.0432	0.0611	0.146	0.1254	-0.1219	-0.0042	0.0774	0.0258	0.2717	-0.0616	-0.0809	0.468	-0.0228	0.2135	2.9115	90.5332	27.3174
40	0.0241	0.0099	0.0062	0.0639	0.0492	0.0386	0.0104	0.0066	-0.0113	0.0016	0.0319	-0.0219	0.0558	0.0504	0.0138	0.3735	-0.1661	-0.0747	0.4867	-0.0935	0.1294	-7.1613	83.3693	30.2629
41	0.0159	-0.0027	0.0018	0.0046	0.0048	0.0068	0.0778	0.0428	-0.0132	-0.0907	0.1257	-0.012	-0.0016	-0.1959	-0.0004	0.3178	-0.0512	-0.0141	0.2814	-0.0054	0.232	-37.3066	111.8031	-18.9323
42	0.0074	-0.0008	0.0017	0.0108	-0.0008	0.0021	-0.0125	-0.136	-0.1076	0.162	0.0575	0.0222	0.0277	-0.1573	-0.0002	0.2725	0.0296	0.0018	0.3036	0.0513	0.2311	-39.6131	111.7472	-8.9919
43	0.0813	0.0496	0.0125	0.0632	-0.0201	0.0254	-0.0038	0.0429	-0.0162	-0.0047	-0.0102	0.0105	-0.0516	0.0417	-0.0018	0.3536	0.1961	0.0283	0.393	-0.0236	0.2313	-36.9403	126.0237	-13.4097
44	0.0922	0.0863	0.0278	0.1662	0.0363	0.0303	-0.0432	-0.032	-0.0543	-0.0015	0.105	0.0052	-0.0938	-0.0656	0.0434	0.2189	0.041	0.0211	0.2131	0.0173	0.2275	-31.8409	115.6377	-7.2398
45	0.0213	0.0155	-0.0126	0.0318	0.0112	0.0217	-0.0696	0.0421	-0.0283	-0.0873	0.0797	-0.1767	0.033	0.1307	-0.0001	0.257	-0.0162	-0.0138	0.1694	-0.0223	0.2124	-20.7559	117.0115	-7.1041
46	0.2228	-0.1638	-0.0645	0.1316	0.0581	0.0452	-0.025	-0.0659	-0.066	-0.0769	0.1093	-0.033	0.1318	-0.0641	-0.0043	0.2745	-0.0952	0.0811	0.2112	-0.009	0.2814	-24.3994	105.2377	-14.7838
47	0.0039	0.0002	-0.0018	0.0008	-0.0031	0.008	-0.0784	-0.0127	-0.0166	-0.0088	-0.0708	-0.0699	0.0424	0.0852	-0.0002	0.2577	-0.0998	0.0834	0.2656	-0.0738	0.3005	-17.2401	108.1334	-21.3755
48	0.0027	-0.0022	0	0.0018	-0.0011	0.0041	0.0239	-0.0124	-0.0255	-0.009	0.0488	-0.0383	0.0253	0.0121	-0.0001	0.2048	0.0111	0.001	0.1803	0.0575	0.2149	-11.0659	111.6701	-8.5721
49	0.0054	-0.0115	0.0001	0.0172	-0.0007	0.008	0.0624	0.0528	0.1125	-0.0211	-0.0245	-0.0383	0.0015	0.0055	-0	0.2903	-0.0454	0.0306	0.2327	-0.0188	0.3235	-19.0859	111.3495	-25.782
50	0.0752	-0.0146	0.0257	0.0888	0.1026	0.1483	-0.0435	-0.093	0.0376	-0.3008	-0.0256	-0.178	0.0373	0.0148	-0.0335	0.3849	-0.0514	0.1187	0.2571	-0.0137	0.2626	-17.9649	112.3932	-26.6052
51	0.0036	-0.0005	0.0041	0.0011	-0.0017	0.0046	-0.02	-0.0204	-0.0089	0.0023	0.0323	-0.0401	-0.0202	0.0768	-0.0047	0.322	-0.0918	-0.0325	0.3081	-0.0672	0.3086	-13.1426	121.5375	-1.9369
52	0.0003	0	0.0057	0.0004	0.0005	0.0835	-0.0137	0.0097	-0.0028	0.0049	-0.0198	0.0131	-0.0095	-0.0128	0.0002	0.5382	-0.1327	-0.049	0.5052	-0.0346	0.4616	-14.2858	128.6566	-8.1975
53	0.0705	0.0034	-0.018	0.0189	0.0135	0.0242	-0.0729	-0.0634	0.1025	0.0259	-0.1026	0.0143	-0.3503	-0.0081	-0.0592	0.4051	-0.0133	0.0054	0.1654	0.0067	0.222	-24.6052	127.4019	-6.9365
54	0.0103	0.0025	0.0017	0.0054	0.0016	0.0029	0.0659	-0.0233	-0.028	0.0318	0.0124	-0.0285	-0.0639	-0.0318	-0	0.3435	-0.0327	0.054	0.2026	-0.0103	0.1998	-31.2806	124.7971	5.7338
55	0.1266	0.0022	-0.0151	0.083	-0.0189	0.0145	0.0429	-0.0211	0.0847	0.0132	-0.0427	0.0911	-0.0977	-0.093	0.0676	0.4071	0.1789	0.084	0.3142	-0.0152	0.2817	-40.6525	128.7148	2.1594
56	0.0075	-0.0068	-0.0031	0.0122	0.0008	0.0132	-0.0166	-0.092	0.0798	-0.0847	-0.07	-0.0408	-0.0975	0.017	0	0.6401	0.2253	0.0538	0.5493	0.0114	0.4846	-42.2598	133.3766	0.8766
57	0.0207	0.0059	0.0341	0.0225	-0.0116	0.0806	-0.0511	0.0028	0.0174	-0.0443	-0.0907	0.0288	-0.1027	-0.133	-0.0434	0.2547	0.1178	0.0851	0.3914	-0.0062	0.3088	-41.3056	119.7434	0.5792
58	0.0094	-0.0003	0.0007	0.0023	-0.0034	0.0051	-0.1402	0.1136	-0.0111	-0.1092	0.0652	-0.077	0.0883	-0.0587	0.0003	0.3835	0.0366	0.0365	0.7338	-0.07	0.7317	-42.6714	106.0313	6.673
59	0.0044	0.0014	-0.0014	0.0015	0.0009	0.0076	0.0437	0.0503	-0.0079	-0.025	0	-0.0274	-0.0229	-0.0231	0.0001	0.3057	0.0947	0.0507	0.3462	0.0323	0.3914	-38.1558	107.7982	18.0435
60	0.0018	0.0016	0.0034	0.0087	0.0002	0.007	0.0459	-0.007	0.0614	-0.0437	-0.0106	-0.0481	-0.0613	-0.0042	0.0001	0.4184	0.0686	0.0819	0.3622	0.0352	0.355	-37.4921	118.3274	13.6103

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	(chain A and resid 2:21)
2	X-RAY DIFFRACTION	2	(chain A and resid 22:27)
3	X-RAY DIFFRACTION	3	(chain A and resid 28:31)
4	X-RAY DIFFRACTION	4	(chain A and resid 32:57)
5	X-RAY DIFFRACTION	5	(chain A and resid 58:78)
6	X-RAY DIFFRACTION	6	(chain A and resid 79:92)
7	X-RAY DIFFRACTION	7	(chain A and resid 93:98)
8	X-RAY DIFFRACTION	8	(chain A and resid 99:104)
9	X-RAY DIFFRACTION	9	(chain A and resid 105:125)
10	X-RAY DIFFRACTION	10	(chain A and resid 126:135)
11	X-RAY DIFFRACTION	11	(chain A and resid 136:162)
12	X-RAY DIFFRACTION	12	(chain A and resid 163:174)
13	X-RAY DIFFRACTION	13	(chain A and resid 175:180)
14	X-RAY DIFFRACTION	14	(chain A and resid 181:197)
15	X-RAY DIFFRACTION	15	(chain A and resid 198:202)
16	X-RAY DIFFRACTION	16	(chain A and resid 203:215)
17	X-RAY DIFFRACTION	17	(chain A and resid 216:226)
18	X-RAY DIFFRACTION	18	(chain A and resid 227:231)
19	X-RAY DIFFRACTION	19	(chain A and resid 232:249)
20	X-RAY DIFFRACTION	20	(chain A and resid 250:254)
21	X-RAY DIFFRACTION	21	(chain B and resid 2:5)
22	X-RAY DIFFRACTION	22	(chain B and resid 6:15)
23	X-RAY DIFFRACTION	23	(chain B and resid 16:21)
24	X-RAY DIFFRACTION	24	(chain B and resid 22:31)
25	X-RAY DIFFRACTION	25	(chain B and resid 32:39)
26	X-RAY DIFFRACTION	26	(chain B and resid 40:55)
27	X-RAY DIFFRACTION	27	(chain B and resid 56:75)
28	X-RAY DIFFRACTION	28	(chain B and resid 76:86)
29	X-RAY DIFFRACTION	29	(chain B and resid 87:95)
30	X-RAY DIFFRACTION	30	(chain B and resid 96:103)
31	X-RAY DIFFRACTION	31	(chain B and resid 104:117)
32	X-RAY DIFFRACTION	32	(chain B and resid 118:122)
33	X-RAY DIFFRACTION	33	(chain B and resid 123:134)
34	X-RAY DIFFRACTION	34	(chain B and resid 135:139)
35	X-RAY DIFFRACTION	35	(chain B and resid 140:176)
36	X-RAY DIFFRACTION	36	(chain B and resid 177:185)
37	X-RAY DIFFRACTION	37	(chain B and resid 186:214)
38	X-RAY DIFFRACTION	38	(chain B and resid 215:223)
39	X-RAY DIFFRACTION	39	(chain B and resid 224:239)
40	X-RAY DIFFRACTION	40	(chain B and resid 240:254)
41	X-RAY DIFFRACTION	41	(chain C and resid 3:13)
42	X-RAY DIFFRACTION	42	(chain C and resid 14:27)
43	X-RAY DIFFRACTION	43	(chain C and resid 28:31)
44	X-RAY DIFFRACTION	44	(chain C and resid 32:57)
45	X-RAY DIFFRACTION	45	(chain C and resid 58:76)
46	X-RAY DIFFRACTION	46	(chain C and resid 77:91)
47	X-RAY DIFFRACTION	47	(chain C and resid 92:99)
48	X-RAY DIFFRACTION	48	(chain C and resid 100:103)
49	X-RAY DIFFRACTION	49	(chain C and resid 104:113)
50	X-RAY DIFFRACTION	50	(chain C and resid 114:128)
51	X-RAY DIFFRACTION	51	(chain C and resid 129:137)
52	X-RAY DIFFRACTION	52	(chain C and resid 138:141)
53	X-RAY DIFFRACTION	53	(chain C and resid 142:176)
54	X-RAY DIFFRACTION	54	(chain C and resid 177:185)
55	X-RAY DIFFRACTION	55	(chain C and resid 186:200)
56	X-RAY DIFFRACTION	56	(chain C and resid 201:213)
57	X-RAY DIFFRACTION	57	(chain C and resid 214:223)
58	X-RAY DIFFRACTION	58	(chain C and resid 224:233)
59	X-RAY DIFFRACTION	59	(chain C and resid 234:239)
60	X-RAY DIFFRACTION	60	(chain C and resid 240:253)

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