PDB-5ex1: Crystal structure of cyclophilin AquaCyp300 from Hirschia baltica

ID or keywords:

Entry

Database: PDB / ID: 5ex1

Title

Crystal structure of cyclophilin AquaCyp300 from Hirschia baltica

Components

Peptidyl-prolyl cis-trans isomerase cyclophilin type

Keywords

ISOMERASE / cyclophilin / PPIase / rotamase / folding helper

Function / homology

Function and homology information

peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / metal ion binding
Similarity search - Function

Biological species

Hirschia baltica (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.053 Å

Authors

Jakob, R.P. / Maier, T.

Citation

Journal: Plos One / Year: 2016
Title: Structural and Functional Characterization of a Novel Family of Cyclophilins, the AquaCyps.
Authors: Jakob, R.P. / Schmidpeter, P.A. / Koch, J.R. / Schmid, F.X. / Maier, T.

History

Deposition	Nov 23, 2015	Deposition site: RCSB / Processing site: PDBE
Revision 1.0	Jun 22, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jan 10, 2024	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 / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._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.ptnr1_symmetry / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr2_symmetry / _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.ptnr3_label_seq_id / _pdbx_struct_conn_angle.ptnr3_symmetry / _pdbx_struct_conn_angle.value / _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.ptnr1_symmetry / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn.ptnr2_symmetry
Revision 1.2	Nov 6, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5ex1.cif.gz	955.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5ex1_validation.pdf.gz	448.9 KB	Display	wwPDB validaton report
Full document	5ex1_full_validation.pdf.gz	453.8 KB	Display
Data in XML	5ex1_validation.xml.gz	72.9 KB	Display
Data in CIF	5ex1_validation.cif.gz	106.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ex/5ex1 ftp://data.pdbj.org/pub/pdb/validation_reports/ex/5ex1	HTTPS FTP

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Related structure data

Related structure data	5ex2C 2cplS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2jfq-d 1g5p-d 1xcp-2 1kc6-2 1j7i-1 3ugg-1 1xcp-1 2nip-d 5guw-1 1xdb-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

5ex2C

2cplS

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	#163 - Jul 2013 HIV Capsid similarity (5) #245 - May 2020 Spliceosomes similarity (5) #261 - Sep 2021 DNA-Sequencing Nanopores similarity (1) #22 - Oct 2001 Photosystem I similarity (1) #262 - Oct 2021 Fifty Years of Open Access to PDB Structures similarity (1) #29 - May 2002 Penicillin-binding Proteins similarity (1) #95 - Nov 2007 Multidrug Resistance Transporters similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#163 - Jul 2013
HIV Capsid
similarity (5)
#245 - May 2020
Spliceosomes
similarity (5)
#261 - Sep 2021
DNA-Sequencing Nanopores
similarity (1)
#22 - Oct 2001
Photosystem I
similarity (1)
#262 - Oct 2021
Fifty Years of Open Access to PDB Structures
similarity (1)
#29 - May 2002
Penicillin-binding Proteins
similarity (1)
#95 - Nov 2007
Multidrug Resistance Transporters
similarity (1)

Deposited unit

A: Peptidyl-prolyl cis-trans isomerase cyclophilin type

B: Peptidyl-prolyl cis-trans isomerase cyclophilin type

C: Peptidyl-prolyl cis-trans isomerase cyclophilin type

D: Peptidyl-prolyl cis-trans isomerase cyclophilin type

E: Peptidyl-prolyl cis-trans isomerase cyclophilin type

F: Peptidyl-prolyl cis-trans isomerase cyclophilin type

hetero molecules

192 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

E: Peptidyl-prolyl cis-trans isomerase cyclophilin type

hetero molecules

A: Peptidyl-prolyl cis-trans isomerase cyclophilin type

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

2

B: Peptidyl-prolyl cis-trans isomerase cyclophilin type

D: Peptidyl-prolyl cis-trans isomerase cyclophilin type

hetero molecules

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

3

C: Peptidyl-prolyl cis-trans isomerase cyclophilin type

F: Peptidyl-prolyl cis-trans isomerase cyclophilin type

hetero molecules

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

Unit cell

Length a, b, c (Å)	50.590, 103.180, 173.530
Angle α, β, γ (deg.)	90.00, 91.16, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Peptidyl-prolyl cis-trans isomerase cyclophilin type / AquaCyp300 Mass: 31923.971 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Hirschia baltica (strain ATCC 49814 / DSM 5838 / IFAM 1418) (bacteria) Gene: Hbal_3123 / Plasmid: pNIC28a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: C6XII3
#2: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1665 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 2.36 Å³/Da / Density % sol: 47.97 % / Description: plate like, 200x200x30
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 10 % PEG20000, 20 % PEGMME550 in 0.03 M CaCl2, 0.03M MgCl2, 0.1 M Mops/Hepes-Na pH 7.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 0.99999 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Oct 31, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.99999 Å / Relative weight: 1
Reflection	Resolution: 2.053→88.682 Å / Num. all: 111758 / Num. obs: 110389 / % possible obs: 99.1 % / Redundancy: 6.5 % / R_merge(I) obs: 0.181 / Net I/σ(I): 11.4
Reflection shell	Resolution: 2.053→2.18 Å / Redundancy: 6.5 % / R_merge(I) obs: 1.113 / Mean I/σ(I) obs: 2 / % possible all: 93.4

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Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XSCALE		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2CPL

2cpl

Resolution: 2.053→88.682 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.99 / Phase error: 20.24 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2132	2204	2 %	Random selection
R_work	0.1739	-	-	-
obs	0.1746	110389	99.18 %	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.053→88.682 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12910	0	3	1665	14578

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	13223
X-RAY DIFFRACTION	f_angle_d	0.917	17921
X-RAY DIFFRACTION	f_dihedral_angle_d	11.716	5041
X-RAY DIFFRACTION	f_chiral_restr	0.036	1926
X-RAY DIFFRACTION	f_plane_restr	0.004	2404

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 (%)
2.0526-2.0972	0.2601	125	0.234	6002	X-RAY DIFFRACTION	88
2.0972-2.146	0.2874	140	0.2264	6739	X-RAY DIFFRACTION	100
2.146-2.1997	0.2451	161	0.2193	6854	X-RAY DIFFRACTION	100
2.1997-2.2592	0.2639	133	0.2079	6723	X-RAY DIFFRACTION	100
2.2592-2.3257	0.2164	147	0.2034	6788	X-RAY DIFFRACTION	100
2.3257-2.4007	0.2629	126	0.1988	6840	X-RAY DIFFRACTION	100
2.4007-2.4865	0.2412	130	0.1955	6751	X-RAY DIFFRACTION	100
2.4865-2.5861	0.2487	139	0.1954	6819	X-RAY DIFFRACTION	100
2.5861-2.7038	0.2296	135	0.1886	6787	X-RAY DIFFRACTION	100
2.7038-2.8464	0.2447	141	0.1844	6825	X-RAY DIFFRACTION	100
2.8464-3.0247	0.2302	139	0.1781	6812	X-RAY DIFFRACTION	100
3.0247-3.2583	0.1969	134	0.177	6791	X-RAY DIFFRACTION	100
3.2583-3.5862	0.2254	156	0.1598	6843	X-RAY DIFFRACTION	100
3.5862-4.1051	0.1772	135	0.1467	6806	X-RAY DIFFRACTION	100
4.1051-5.1719	0.1418	127	0.1338	6877	X-RAY DIFFRACTION	100
5.1719-88.765	0.2021	136	0.1678	6928	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	1.2319	-1.5398	1.1294	7.3716	-2.1364	1.8007	0.1057	0.3326	0.1147	-0.2196	-0.2654	-0.2228	0.0728	0.32	0.0693	0.3781	0.0559	0.1123	0.3409	0.0587	0.258	6.0156	23.8537	-35.8262
2	1.7256	0.5309	-0.5042	1.7786	0.1954	1.3426	0.0615	0.3017	-0.0897	-0.1751	-0.1161	0.0834	0.0103	-0.0085	0.0113	0.2235	0.0245	-0.0146	0.2326	0.0145	0.1818	-6.6632	23.2585	-30.0481
3	1.4566	-0.311	0.0845	1.3402	0.3099	1.1926	0.036	0.087	-0.1539	-0.0272	-0.0752	0.0541	0.183	0.0512	0.0403	0.2336	-0.003	-0.0318	0.1755	-0.0088	0.1624	-1.2914	10.9343	-23.6573
4	1.177	0.195	-0.101	2.5275	0.4327	2.9491	0.056	-0.0503	0.1085	-0.0549	-0.0001	-0.3464	-0.1412	0.641	-0.1004	0.1919	-0.0307	0.0129	0.2864	0.0325	0.2785	14.9534	32.0868	-20.3229
5	1.1335	0.1768	-0.4511	1.6842	-0.3651	1.1736	0.0959	-0.0735	-0.0255	-0.0085	-0.1102	-0.1149	0.0607	0.1082	0.0099	0.1823	-0.0027	-0.0223	0.2047	0.0147	0.1656	5.6313	20.0541	-19.2307
6	3.1197	-0.8383	1.4363	5.7647	-4.6981	8.1829	-0.0526	-0.2003	-0.1294	0.2868	0.0539	0.2264	0.2749	-0.1184	0.0445	0.3005	-0.0031	0.0244	0.2075	-0.0566	0.1907	-11.4769	18.918	-10.7101
7	2.4121	-0.2429	0.4731	1.2533	0.746	1.1398	0.0791	0.1817	0.026	-0.1652	0.0027	0.3264	0.1282	-0.7237	-0.1862	0.2114	-0.0095	-0.0213	0.2633	-0.0133	0.3059	-13.8897	16.0107	-27.0722
8	1.8818	0.6845	0.7001	1.7719	0.2783	2.2066	0.1715	0.1003	0.6245	0.0684	-0.1489	0.1398	-0.5474	0.0724	-0.0242	0.3866	-0.0148	0.0585	0.2781	0.0521	0.3778	4.2716	38.9606	-26.974
9	0.4256	-0.6018	-0.4701	1.0565	1.0556	1.0941	0.1695	0.0053	0.2052	-0.0969	-0.1078	-0.1765	-0.2759	-0.0787	0.0131	0.3823	-0.0364	0.037	0.2455	0.0004	0.2814	0.5481	42.8101	-15.9762
10	1.595	0.3558	-2.2712	1.972	-1.6228	7.4245	0.0689	-0.1012	-0.1187	0.2479	-0.2291	-0.154	-0.4978	0.1595	0.0569	0.2584	-0.0336	-0.0129	0.2641	-0.0528	0.2025	39.8138	1.7887	-37.6131
11	1.0152	-0.7947	0.0813	1.1797	-0.4155	1.2188	0.0198	-0.0937	0.0664	0.0182	0.0045	0.1221	-0.1935	-0.0548	-0.0263	0.2221	-0.0104	0.0032	0.189	-0.0269	0.2532	30.4236	-0.8091	-44.557
12	1.5837	-0.4978	-0.1813	1.9879	-0.0573	1.0492	0.1563	0.1811	-0.0375	-0.39	-0.0696	0.2006	0.0172	0.0496	-0.0903	0.2144	0.0021	-0.02	0.2085	-0.0267	0.2063	31.8552	-4.1885	-57.2108
13	1.1944	0.0456	0.2707	4.022	0.698	2.0508	0.1143	-0.0115	-0.1835	0.4344	0.142	-0.6314	0.0545	0.4327	-0.1195	0.165	0.0031	-0.0319	0.259	-0.0439	0.2311	48.8904	-15.514	-38.0485
14	0.976	-0.252	0.4924	2.1407	0.3743	2.532	0.094	0.0849	-0.0844	-0.1141	-0.0185	-0.0302	0.0093	0.1615	-0.0568	0.1692	-0.0145	0.0082	0.2047	-0.0383	0.2148	39.7301	-10.5922	-49.1587
15	2.2562	-0.1877	-0.1855	3.0711	3.0129	7.6344	-0.1849	0.2663	-0.4616	-0.3044	0.0015	0.5316	0.4013	-0.1679	0.067	0.2814	-0.0638	-0.0593	0.2337	-0.0486	0.3925	22.8622	-17.5324	-54.8261
16	2.1446	-0.165	0.7547	1.9721	-0.0796	2.1704	-0.1091	-0.102	0.1588	-0.1771	-0.1066	1.0015	-0.3075	-0.5937	0.0373	0.198	0.0301	0.0006	0.321	0.0291	0.4168	20.0885	-1.9731	-49.3285
17	1.7926	-1.8021	0.6983	2.7675	-0.3434	1.9571	-0.0594	-0.199	-0.2095	0.4296	0.1328	0.3345	0.4295	-0.0955	-0.221	0.3614	-0.0321	0.0437	0.2499	-0.0126	0.2176	37.9497	-13.479	-29.0119
18	0.1197	0.1144	0.2015	1.9916	-0.4014	0.7443	0.0483	-0.228	-0.1405	0.2763	0.0128	0.032	0.3497	-0.0144	-0.0894	0.458	-0.0335	-0.0096	0.2536	0.0146	0.3432	34.3493	-24.9705	-31.2806
19	2.0672	2.0239	1.1762	5.1841	3.0975	4.7974	0.1621	0.0459	-0.2324	0.1165	0.0031	-0.154	0.288	0.0852	-0.0427	0.2526	0.0467	-0.034	0.1925	0.0236	0.2558	23.1902	14.3767	-55.8425
20	0.8469	0.0641	-0.0306	0.3991	-0.0272	1.0238	-0.0103	-0.0707	-0.1333	0.113	0.0676	0.0422	0.0674	-0.0597	-0.0606	0.2496	-0.0227	0.0092	0.2325	0.0288	0.207	13.9108	21.824	-54.7046
21	1.1205	0.2251	0.0294	0.4826	-0.5149	0.9052	0.0386	-0.2396	0.0147	0.1673	0.0117	-0.0028	-0.2031	-0.1409	-0.0032	0.2564	-0.0106	0.0134	0.2556	-0.0069	0.1815	15.4351	34.376	-50.893
22	0.8024	0.1611	-0.2521	2.8598	-0.9724	2.9052	0.045	0.2582	-0.0644	0.0207	-0.344	-0.3685	0.2072	0.3399	0.0805	0.186	0.0231	0.0431	0.2901	0.0359	0.3127	32.9716	23.7519	-70.0649
23	1.2702	-0.0328	-0.0721	1.198	0.2251	1.4592	0.0578	-0.0171	0.0175	0.0679	-0.021	-0.1063	-0.0264	0.0537	-0.0267	0.1949	-0.0158	0.012	0.2138	0.0292	0.1824	23.6144	30.8638	-60.1583
24	2.7741	2.2066	0.7547	8.3014	1.4464	2.7369	-0.0939	-0.0783	0.2608	-0.1654	-0.0308	0.3604	-0.2308	-0.1404	0.0584	0.2105	-0.0024	0.0129	0.2504	0.0383	0.1904	6.9726	39.4596	-63.687
25	2.3439	0.7197	-0.6941	2.0025	-0.5456	1.817	-0.1334	-0.1951	-0.1851	0.4729	0.2733	0.8644	0.0324	-0.4095	0.0266	0.1525	-0.0225	0.0223	0.3785	0.0006	0.2635	3.4563	27.2103	-53.3543
26	1.1339	-0.2575	-0.3807	2.0588	-0.1357	2.9363	0.0908	0.5388	-0.097	-0.279	-0.0244	0.0948	0.3244	-0.1418	-0.0008	0.3308	-0.0108	-0.0399	0.2997	-0.019	0.2465	21.2387	14.8408	-72.6624
27	0.2449	-0.2305	0.1969	0.5782	-0.6594	2.666	0.092	0.1623	-0.0694	-0.2176	0.0894	0.0181	0.121	-0.0821	-0.2398	0.3208	0.0305	0.0398	0.355	0.0035	0.2383	18.2299	22.6176	-81.3405
28	1.046	0.0571	0.406	1.0907	-0.7827	3.4398	0.1048	0.1657	-0.371	-0.3788	0.0846	0.4906	1.4233	0.118	-0.0797	0.6144	-0.1769	-0.1752	0.2656	-0.0262	0.6312	21.9112	-42.8121	-53.541
29	0.6772	0.2456	0.2864	1.3165	0.0719	0.6366	-0.031	-0.1447	-0.3046	0.0586	0.0698	0.5029	0.7135	-0.6893	0.0991	0.539	-0.3055	0.0172	0.2784	0.0313	0.6147	16.2661	-37.3667	-41.562
30	1.1352	0.5328	0.2598	2.4208	-0.491	1.9247	0.2106	-0.126	-0.2145	0.1262	-0.009	0.1412	0.6136	-0.0739	-0.1174	0.4586	-0.0552	-0.0762	0.1801	0.0035	0.4183	29.6639	-39.6644	-40.9603
31	1.5414	0.5123	1.0128	1.578	-0.3712	1.7044	0.0925	-0.2291	-0.1007	0.0308	0.0827	0.8275	0.2242	-0.6018	0.15	0.2758	-0.1484	-0.0552	0.3619	0.063	0.6156	13.4278	-28.8638	-45.8902
32	2.0024	-0.6951	0.0397	0.383	-0.4901	1.651	-0.0788	0.6857	0.253	-0.6525	0.0214	0.4728	-0.3148	0.493	0.1266	0.6588	-0.0617	-0.0827	0.441	-0.1257	0.5129	36.9884	-37.1099	-60.0557
33	0.2185	0.3067	0.0097	0.7309	-0.3718	0.4156	0.1145	0.2203	-0.1696	-0.2829	0.0486	0.1551	0.343	0.1314	-0.1324	0.4032	-0.0191	-0.0077	0.3044	-0.0585	0.4106	39.0715	-25.8286	-58.2168
34	2.1695	1.225	0.4038	4.3088	0.6514	0.6117	-0.0106	0.7309	-0.3421	-0.8638	0.0031	-0.3824	0.0342	-0.2448	-0.1581	0.7323	-0.0274	0.0473	0.3787	0.0094	0.3049	9.015	-12.9691	-15.3854
35	2.2875	0.3561	-0.0653	2.0179	-0.3985	1.3616	-0.0496	0.544	-0.1793	-0.5934	-0.1185	-0.2178	0.1596	0.1941	0.1624	0.3796	0.0359	0.0903	0.2994	0.0056	0.252	15.2631	-21.6881	-7.1061
36	1.4707	-0.1448	0.0473	2.1363	-0.542	1.7528	-0.0724	0.1508	0.0824	-0.1971	-0.0938	-0.3219	-0.1152	0.2016	0.1434	0.2591	0.0011	0.0381	0.2241	0.0703	0.2481	16.8525	-7.8366	-0.7634
37	1.6505	0.3769	-0.3378	1.9991	-1.0479	3.3663	-0.0877	0.4044	0.0769	-0.4588	0.203	0.2145	0.359	-0.5895	-0.0541	0.3402	0.0211	-0.0919	0.3809	0.0082	0.2698	-8.543	-15.1367	-5.6643
38	1.1999	0.2834	0.0231	1.6944	-0.4827	1.5195	-0.0479	0.0354	0.0694	-0.1673	-0.0078	-0.0053	-0.0554	-0.0134	0.074	0.2675	0.0258	0.0002	0.2146	0.0397	0.1833	4.9974	-10.7371	0.033
39	2.2696	0.0866	-0.4973	4.6362	2.329	3.6359	0.0269	-0.1188	0.0891	0.5842	-0.1657	-0.1929	0.4151	0.0497	0.0808	0.2719	0.0138	-0.0022	0.1992	0.0562	0.2339	15.4765	-18.5685	13.791
40	3.2829	-0.1817	-0.5761	2.2084	-0.3627	0.2675	-0.2766	0.1815	-0.3412	-0.2384	-0.0875	-0.6539	0.4718	1.0162	-0.1474	0.3303	0.1014	0.1127	0.2856	0.0443	0.4017	24.4997	-19.4565	-0.3794
41	5.8108	0.8326	-1.1198	2.1808	-0.4071	2.2956	-0.1365	0.1412	-0.4568	-0.4298	0.0336	0.152	0.4757	-0.2135	0.008	0.5319	-0.0239	0.0039	0.2972	-0.0291	0.2725	-2.4005	-27.5586	-9.0482
42	0.9623	0.9182	-0.4619	1.3334	-1.0719	1.0124	-0.1255	-0.0175	-0.0194	-0.3512	-0.0131	-0.0406	0.3175	0.0579	0.1566	0.3287	-0.0093	-0.0058	0.2829	-0.0179	0.2051	-5.4169	-31.5949	2.2517
43	1.3635	0.7625	0.8955	3.6076	3.1343	4.5684	-0.3528	0.2769	0.8521	-0.0682	-0.2921	0.4427	-0.4188	-0.106	0.3491	0.5757	0.0691	-0.1642	0.4497	0.1423	0.4712	10.698	53.2448	-93.0733
44	1.158	-0.5574	0.8396	1.1441	-0.101	1.159	-0.1013	0.2294	0.3633	-0.254	-0.0465	0.0451	-0.2195	-0.0315	0.0655	0.268	0.0627	0.0161	0.334	0.0916	0.2566	3.877	48.3008	-86.174
45	3.5023	-1.1128	0.6541	2.1189	-1.4382	2.6313	0.1582	0.134	-0.1221	-0.1618	-0.0634	0.2752	-0.049	-0.1592	-0.0159	0.2008	0.0215	-0.0046	0.3242	0.0209	0.2063	-0.92	33.7688	-82.9051
46	0.4828	-0.0194	0.1178	1.7039	0.0256	2.413	0.0131	0.5402	-0.094	-0.4307	0.0443	0.1522	-0.0623	-0.2291	-0.075	0.305	0.0612	-0.0001	0.4659	0.0614	0.2643	4.2633	37.0631	-97.1943
47	0.5404	-0.0205	1.0127	2.6707	-1.1859	2.4016	-0.0894	0.6508	0.2643	-0.5713	-0.0521	-0.8983	-0.4434	0.4728	0.1419	0.3726	-0.0436	0.1409	0.4394	0.1605	0.4479	27.6657	44.9003	-86.2469
48	1.4365	-0.0946	0.7108	1.2934	0.1179	1.0963	0.0025	0.2878	0.1	-0.1659	-0.1008	-0.0914	-0.0992	0.1883	0.0319	0.2304	0.0316	0.0404	0.3259	0.0778	0.1816	14.0062	38.4502	-87.8945
49	1.833	0.0997	-0.2653	9.9786	2.3041	2.28	0.0077	0.1127	-0.1236	-0.0662	-0.0481	0.0253	0.1526	-0.1923	0.043	0.1724	-0.0133	0.0205	0.3152	-0.0031	0.2032	2.7872	30.2596	-74.8883
50	2.0513	-0.6244	-0.4288	1.8882	-0.228	1.7048	-0.0801	0.0606	0.1696	0.3348	0.2225	1.0443	-0.2206	-0.4487	-0.1714	0.2163	0.0969	0.0179	0.4539	0.0014	0.3165	-5.4275	43.7476	-80.9446
51	5.8998	-0.232	1.3452	0.6509	0.8222	1.4753	0.165	0.099	0.3075	0.1154	-0.0871	-0.1743	-0.3865	0.0442	-0.0332	0.4982	-0.0539	-0.0237	0.2567	0.0551	0.5214	21.8464	54.0796	-76.7308
52	0.7294	-0.4231	1.03	0.2275	-0.567	1.3385	-0.1217	-0.0582	0.0554	0.2378	0.0536	0.0857	-0.3876	-0.0007	0.1064	0.3128	-0.0513	0.0138	0.2887	0.0374	0.3321	24.2613	45.8194	-68.0811

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 9 through 28 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 29 through 52 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 53 through 108 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 109 through 126 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 127 through 188 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 189 through 206 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 207 through 233 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 234 through 252 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 253 through 279 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 9 through 28 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 29 through 68 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 69 through 108 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 109 through 126 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 127 through 188 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 189 through 206 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 207 through 233 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 234 through 252 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 253 through 279 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 9 through 28 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 29 through 68 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 69 through 108 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 109 through 126 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 127 through 188 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 189 through 206 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 207 through 232 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 233 through 252 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 253 through 280 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 9 through 52 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 53 through 88 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 89 through 188 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 189 through 233 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 234 through 252 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 253 through 280 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 8 through 27 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 28 through 52 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 53 through 108 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 109 through 126 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 127 through 188 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 189 through 206 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 207 through 233 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 234 through 252 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 253 through 279 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 8 through 27 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 28 through 68 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 69 through 88 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 89 through 108 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 109 through 126 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 127 through 188 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 189 through 206 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 207 through 233 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 234 through 252 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 253 through 279 )

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