PDB-8vri: E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-l...

ID or keywords:

Entry

Database: PDB / ID: 8vri

Title

E. coli peptidyl-prolyl cis-trans isomerase containing difluoro-leucines

Components

(Peptidyl-prolyl cis-trans isomerase ...) x 2

Keywords

ISOMERASE / Peptidyl-prolyl cis-trans isomerase / Non-canonical amino acids / fluorinated leucine

Function / homology

Function and homology information

: / peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / cytosol
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Frkic, R.L. / Jackson, C.J.

Funding support

Australia, 1items

Citation

Journal: Biochemistry / Year: 2024
Title: Conformational Preferences of the Non-Canonical Amino Acids (2 S ,4 S )-5-Fluoroleucine, (2 S ,4 R )-5-Fluoroleucine, and 5,5'-Difluoroleucine in a Protein.
Authors: Frkic, R.L. / Tan, Y.J. / Abdelkader, E.H. / Maleckis, A. / Tarcoveanu, E. / Nitsche, C. / Otting, G. / Jackson, C.J.

History

Deposition	Jan 22, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 22, 2024	Provider: repository / Type: Initial release
Revision 1.1	May 29, 2024	Group: Database references / Category: citation / Item: _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.2	Jun 19, 2024	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8vri.cif.gz	371.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8vri.ent.gz	307 KB	Display	PDB format
PDBx/mmJSON format	8vri.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8vri_validation.pdf.gz	883.3 KB	Display	wwPDB validaton report
Full document	8vri_full_validation.pdf.gz	891 KB	Display
Data in XML	8vri_validation.xml.gz	46.3 KB	Display
Data in CIF	8vri_validation.cif.gz	65.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vr/8vri ftp://data.pdbj.org/pub/pdb/validation_reports/vr/8vri	HTTPS FTP

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Related structure data

Related structure data	8vrgC 8vrhC C: citing same article (ref.)
Similar structure data	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
Related items in Molecule of the Month	#163 - Jul 2013 HIV Capsid similarity (8) #245 - May 2020 Spliceosomes similarity (8)

Deposited unit

A: Peptidyl-prolyl cis-trans isomerase B

B: Peptidyl-prolyl cis-trans isomerase B

C: Peptidyl-prolyl cis-trans isomerase B

D: Peptidyl-prolyl cis-trans isomerase B

E: Peptidyl-prolyl cis-trans isomerase B

hetero molecules

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

1

A: Peptidyl-prolyl cis-trans isomerase B

hetero molecules

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

2

B: Peptidyl-prolyl cis-trans isomerase B

hetero molecules

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

3

C: Peptidyl-prolyl cis-trans isomerase B

hetero molecules

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

4

D: Peptidyl-prolyl cis-trans isomerase B

hetero molecules

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

5

E: Peptidyl-prolyl cis-trans isomerase B

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

Unit cell

Length a, b, c (Å)	78.655, 83.442, 122.141
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Peptidyl-prolyl cis-trans isomerase ... , 2 types, 5 molecules ABCDE

#1: Protein	Peptidyl-prolyl cis-trans isomerase B / PPIase B / Rotamase B Mass: 19211.250 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: ppiB, b0525, JW0514 / Production host: Escherichia coli (E. coli) / References: UniProt: P23869, peptidylprolyl isomerase
#2: Protein	Peptidyl-prolyl cis-trans isomerase B / PPIase B / Rotamase B Mass: 19183.238 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: ppiB, b0525, JW0514 / Production host: Escherichia coli (E. coli) / References: UniProt: P23869, peptidylprolyl isomerase

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Non-polymers , 6 types, 910 molecules

#3: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#4: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#7: Chemical	ChemComp-2PE / NONAETHYLENE GLYCOL Mass: 414.488 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₈H₃₈O₁₀ / Comment: precipitant*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 893 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.09 Å³/Da / Density % sol: 41.1 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 32% PEG 3350, 0.1M Tris pH 8.0

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SEALED TUBE / Type: Agilent SuperNova / Wavelength: 1.54184 Å
Detector	Type: RIGAKU HyPix-6000HE / Detector: PIXEL / Date: May 12, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.54184 Å / Relative weight: 1
Reflection	Resolution: 1.65→24.12 Å / Num. obs: 97031 / % possible obs: 99.8 % / Redundancy: 5.4 % / CC_1/2: 0.994 / R_merge(I) obs: 0.109 / R_pim(I) all: 0.049 / R_rim(I) all: 0.12 / Χ²: 0.87 / Net I/σ(I): 8.5 / Num. measured all: 525145
Reflection shell	Resolution: 1.65→1.68 Å / % possible obs: 99.8 % / Redundancy: 3.6 % / R_merge(I) obs: 1.102 / Num. measured all: 17256 / Num. unique obs: 4771 / CC_1/2: 0.469 / R_pim(I) all: 0.667 / R_rim(I) all: 1.296 / Χ²: 0.65 / Net I/σ(I) obs: 1

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
Aimless		data scaling
CrysalisPro		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.65→24.12 Å / SU ML: 0.19 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 22.45 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2242	4909	5.07 %
R_work	0.1828	-	-
obs	0.185	96738	99.56 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 1.65→24.12 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	6539	0	137	893	7569

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.012
X-RAY DIFFRACTION	f_angle_d	1.266
X-RAY DIFFRACTION	f_dihedral_angle_d	10.757	1066
X-RAY DIFFRACTION	f_chiral_restr	0.077	975
X-RAY DIFFRACTION	f_plane_restr	0.009	1251

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 (%)
1.65-1.67	0.3293	174	0.2639	3034	X-RAY DIFFRACTION	100
1.67-1.69	0.3196	193	0.2573	3001	X-RAY DIFFRACTION	100
1.69-1.71	0.2771	168	0.2538	3044	X-RAY DIFFRACTION	100
1.71-1.73	0.2871	160	0.2379	3010	X-RAY DIFFRACTION	100
1.73-1.75	0.2723	155	0.24	3044	X-RAY DIFFRACTION	100
1.75-1.78	0.2846	176	0.2304	3032	X-RAY DIFFRACTION	100
1.78-1.8	0.2931	146	0.2289	3046	X-RAY DIFFRACTION	100
1.8-1.83	0.2601	166	0.223	3056	X-RAY DIFFRACTION	100
1.83-1.86	0.269	155	0.2237	3040	X-RAY DIFFRACTION	100
1.86-1.89	0.2702	172	0.2032	3026	X-RAY DIFFRACTION	100
1.89-1.92	0.2803	147	0.2014	3075	X-RAY DIFFRACTION	100
1.92-1.96	0.2695	187	0.2013	2992	X-RAY DIFFRACTION	100
1.96-1.99	0.2582	177	0.2102	3043	X-RAY DIFFRACTION	100
1.99-2.03	0.2208	169	0.1983	3044	X-RAY DIFFRACTION	100
2.03-2.08	0.218	168	0.1891	3058	X-RAY DIFFRACTION	100
2.08-2.13	0.2502	160	0.1834	3051	X-RAY DIFFRACTION	100
2.13-2.18	0.232	156	0.1786	3064	X-RAY DIFFRACTION	100
2.18-2.24	0.2466	157	0.1844	3068	X-RAY DIFFRACTION	100
2.24-2.3	0.221	159	0.195	3001	X-RAY DIFFRACTION	98
2.3-2.38	0.2701	154	0.1926	3046	X-RAY DIFFRACTION	99
2.38-2.46	0.2217	152	0.1889	3065	X-RAY DIFFRACTION	99
2.46-2.56	0.2078	162	0.1871	2975	X-RAY DIFFRACTION	98
2.56-2.68	0.2828	148	0.1809	3100	X-RAY DIFFRACTION	99
2.68-2.82	0.226	153	0.1818	3067	X-RAY DIFFRACTION	99
2.82-3	0.2169	143	0.1774	3118	X-RAY DIFFRACTION	100
3-3.23	0.2281	171	0.1727	3085	X-RAY DIFFRACTION	99
3.23-3.55	0.1883	159	0.1503	3107	X-RAY DIFFRACTION	100
3.55-4.06	0.1757	177	0.1415	3115	X-RAY DIFFRACTION	100
4.06-5.11	0.1502	176	0.1404	3147	X-RAY DIFFRACTION	100
5.11-24.12	0.2005	169	0.1882	3275	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	8.5002	0.2249	4.2538	1.0259	0.169	4.0586	0.0197	-0.0729	-0.0791	-0.0196	0.0624	-0.0588	0.099	0.0767	-0.0862	0.0919	0.0022	0.0129	0.0611	-0.016	0.0899	-18.142	-26.052	20.707
2	6.3844	0.6741	0.536	2.861	0.5825	2.6427	0.1001	0.1906	-0.1518	-0.1631	0.0852	-0.1725	0.0981	0.1157	-0.1947	0.1131	0.0063	0.0122	0.0762	-0.0083	0.072	-16.143	-22.897	10.479
3	1.5427	0.2217	0.4725	1.3812	0.4103	1.8052	-0.0748	0.073	0.1216	-0.0982	0.1016	0.1067	-0.1632	0.0404	-0.0298	0.1057	-0.0077	0.002	0.0658	0.0085	0.1065	-23.193	-12.696	16.605
4	3.0057	1.9748	1.8113	2.8331	1.2721	4.2961	0.1223	-0.3492	-0.0854	0.1645	-0.0359	-0.1819	0.0888	0.042	-0.0946	0.0783	0.0256	0.0117	0.1347	-0.0101	0.0896	-18.357	-21.126	28.564
5	6.2207	0.9514	0.9062	0.7977	2.0033	5.4008	-0.0989	0.4094	0.7507	-0.5488	0.1972	0.1472	-1.6633	0.3616	-0.0446	0.4982	-0.1142	0.0317	0.218	-0.0331	0.287	-9.314	-2.839	24.439
6	1.3102	0.2625	-0.9266	1.9054	-0.2248	0.9919	-0.2123	0.1006	-0.1614	-0.0841	0.2827	0.0567	0.0285	0.1444	-0.0669	0.0774	0.0112	0.001	0.1353	-0.0119	0.1817	-14.202	-28.59	19.112
7	1.2609	0.1102	0.2707	8.7448	-3.5074	4.0414	0.065	-0.0462	0.0094	0.0911	-0.0335	0.1108	0.0201	-0.166	-0.0272	0.0643	-0.0027	0.0189	0.0909	-0.0018	0.0776	-6.633	-41.271	9.813
8	1.7968	-0.8473	0.1396	6.0854	0.254	0.9066	-0.0649	-0.2405	0.0381	0.3209	0.1959	0.2748	-0.0511	-0.1511	-0.1404	0.0854	0.0193	0.0165	0.1397	-0.0053	0.0862	-3.479	-38.352	19.357
9	5.5252	-0.8755	-3.487	4.3259	5.5436	9.5965	0.0198	-0.0317	0.0927	0.0267	0.0219	-0.1329	0.1077	0.1635	-0.051	0.0869	0.0051	0.0154	0.0703	0.0096	0.1025	8.387	-38.223	5.516
10	5.7507	-1.6155	1.9025	6.012	1.3598	6.6877	0.2803	-0.21	0.3952	0.3761	-0.3193	-0.258	-0.5935	0.5297	0.024	0.2088	-0.0745	0.0125	0.1818	-0.0492	0.17	7.065	-28.146	16.147
11	1.5463	0.0773	0.0568	1.7912	-0.4174	2.8161	0.0289	-0.1398	-0.1427	0.1044	0.0295	-0.0431	0.3909	0.1053	-0.0565	0.118	0.0311	-0.0133	0.0952	0.0041	0.1006	3.196	-49.032	15.166
12	2.2295	-0.2993	-0.1709	2.3795	-0.1187	1.9942	-0.0546	-0.1096	-0.1076	-0.0352	0.0311	-0.1812	0.001	0.4149	-0.0127	0.0627	0.0128	0.0201	0.1154	-0.0019	0.1031	8.338	-45.556	12.514
13	0.6027	-1.1162	0.571	2.2642	-1.0486	0.5061	-0.2683	-0.3614	-0.3081	0.3888	0.131	-0.3794	1.1425	0.8174	-0.0684	0.3431	0.2612	-0.0095	0.3501	0.0573	0.2211	11.668	-54.465	16.508
14	3.8852	1.3347	-0.2937	1.7734	-0.6822	3.0958	-0.0653	0.3088	0.2	-0.1886	0.1742	0.0347	0.0489	-0.1343	-0.1128	0.1121	0.0205	0.0119	0.0746	-0.0234	0.0734	-2.272	-41.294	2.144
15	1.5821	-0.2223	-0.3097	4.1797	-0.3232	7.1362	0.0913	-0.1853	0.0149	0.1324	0.1348	-0.5293	-0.3038	0.9209	-0.1741	0.1238	-0.0615	0.0316	0.2167	-0.0118	0.182	15.717	-30.017	6.076
16	7.7125	1.1439	-3.1778	1.741	-0.7841	2.4106	0.1596	0.0753	0.5629	-0.0256	0.0436	0.1032	-0.1401	-0.0108	-0.1984	0.132	0.0055	0.0347	0.0705	-0.0021	0.1066	1.352	-29.061	6.988
17	4.8157	6.4901	-1.5659	8.8495	-2.6928	4.7717	-0.0927	0.2221	-0.9834	-0.2306	-0.1216	-0.1064	0.6115	0.0613	0.1719	0.2514	-0.0317	0.0704	0.1985	-0.0412	0.4445	-23.545	-47.322	16.612
18	2.6979	-1.586	-1.3591	8.3608	3.1223	3.2139	0.0123	-0.1124	0.103	0.0495	0.0647	-0.2612	-0.2021	0.1781	-0.0481	0.1056	-0.0254	0.0102	0.0795	0.0071	0.1104	-32.947	-32.836	23.689
19	5.9795	-2.7244	1.888	8.465	0.4073	1.9934	-0.0314	-0.1704	0.0827	0.5565	-0.0247	-0.4363	-0.2559	0.2477	0.0243	0.1524	-0.0439	0.0096	0.1354	0.0017	0.1075	-36.113	-33.48	34.792
20	1.9682	-0.1489	0.966	1.8116	-0.9829	3.3741	-0.0987	0.0668	-0.1848	0.0225	0.0178	-0.0125	0.1365	-0.1024	0.0643	0.1166	-0.0174	0.0442	0.0868	-0.0052	0.1458	-43.154	-44.442	24.12
21	3.1199	-2.7535	0.9434	6.1465	-2.0837	4.3914	-0.0811	-0.2343	0.0855	0.3754	0.1179	0.0702	-0.4224	-0.1318	-0.0396	0.1431	-0.016	0.0606	0.1074	-0.0224	0.1399	-46.685	-30.763	35.038
22	1.2161	-1.106	-0.8956	1.7506	0.7742	3.7445	0.0058	0.0153	0.0462	0.0479	0.0086	0.1646	-0.1977	-0.3588	-0.0108	0.0879	0.0077	0.018	0.1034	-0.0034	0.1303	-47.547	-31.276	26.207
23	4.486	1.5242	-0.2059	1.803	1.4407	5.9322	0.0715	0.1199	0.1593	-0.2542	0.0624	0.4845	-0.2813	-0.396	-0.0488	0.1031	0.0222	0.0233	0.1124	0.0249	0.1375	-46.886	-31.353	17.529
24	7.5275	-3.1715	-0.6574	3.9985	1.1389	4.6925	0.0805	0.4298	-0.0515	0.2377	-0.0296	0.8697	-0.3686	-0.8187	-0.1029	0.2076	0.097	0.0791	0.2651	0.0213	0.3074	-55.448	-25.551	27.537
25	3.0664	1.9003	0.0766	1.3339	-0.0449	3.7762	-0.0185	0.1698	-0.1265	-0.1885	0.1737	-0.183	-0.0405	-0.0554	-0.1529	0.0876	0.0076	0.0071	0.0557	0.0179	0.1	-37.039	-34.502	15.642
26	3.7496	2.1036	-3.803	4.7754	-2.4468	7.401	0.0573	0.1513	-0.0467	-0.076	0.1587	0.4158	0.3122	-0.8405	-0.2232	0.1509	-0.0712	-0.0204	0.2179	0.0026	0.1817	-51.563	-49.635	17.974
27	7.3078	3.5395	3.8955	2.8359	2.2879	4.7712	-0.0096	0.091	-0.1535	-0.025	0.0271	-0.1744	0.1804	0.1368	-0.0096	0.1068	-0.0058	0.0402	0.0616	0.0185	0.1519	-36.315	-45.34	21.623
28	1.9999	-6.8804	-2.3705	7.1489	5.7148	6.1156	1.8329	1.1197	-0.0415	-1.9344	-1.9439	-0.2171	1.0018	1.7981	0.0709	1.5095	-0.0421	-0.0968	1.0408	0.3473	0.3499	-24.791	-29.346	32.691
29	5.961	-0.7027	-1.3301	2.3958	1.3256	2.4778	0.0881	-0.0944	0.1675	-0.179	-0.0325	-0.0494	-0.3477	0.3008	-0.0311	0.1596	-0.0656	0.0332	0.1323	-0.0165	0.1341	-11.585	-56.892	6.898
30	7.878	-2.4722	-1.9445	2.1948	0.8362	2.7451	0.1418	0.5112	0.3944	-0.384	-0.0778	-0.1208	-0.2144	0.0048	-0.0406	0.1654	-0.031	0.0242	0.114	-0.0218	0.1154	-15.023	-61.342	-2.574
31	1.8912	0.6355	-0.1954	1.6188	0.2042	2.3916	0.0166	-0.0915	-0.1698	-0.0547	-0.0352	-0.0858	0.0745	0.209	0.0235	0.091	-0.0141	0.0079	0.1156	-0.0208	0.1188	-14.208	-69.418	5.249
32	2.9073	0.4174	0.0987	2.2338	1.2562	3.9922	-0.0608	-0.1187	-0.4485	0.0927	-0.0446	-0.325	0.6891	0.3992	0.0677	0.1856	0.0372	0.03	0.1525	0.0376	0.1995	-7.461	-75.144	5.014
33	1.6695	1.8512	0.7867	4.1405	0.2394	0.6236	0.2348	-0.2535	0.1636	0.3566	-0.1095	0.0733	-0.1521	0.1913	-0.1199	0.1226	-0.0653	-0.0044	0.1832	-0.0143	0.106	-12.705	-61.042	14.888
34	2.4012	-0.8323	1.9426	4.0172	4.4262	9.1624	0.2569	-0.0263	-0.4767	-0.0124	0.0643	0.3055	0.4371	0.2726	-0.2168	0.1987	-0.1032	0.0154	0.1666	-0.0229	0.2102	-26.949	-76.663	12.744
35	1.4951	1.0414	-1.1667	6.3039	-2.8253	4.3923	0.1648	-0.0794	0.1755	0.3321	-0.1294	0.2181	-0.2603	-0.1676	-0.055	0.0825	-0.0304	-0.0018	0.1426	-0.0427	0.116	-23.802	-61.716	9.409
36	4.7641	3.8458	1.7103	4.1656	1.1368	0.6701	-0.1854	1.2191	0.457	0.3498	0.2888	0.0312	-0.5174	1.0323	-0.0857	1.335	-0.2407	-0.0599	1.0138	0.2556	0.109	-9.298	-50.416	-3.178
37	7.8824	5.9421	5.96	8.7313	6.4304	5.385	-0.0909	-0.1857	-0.2944	0.6029	-0.0187	-0.0639	1.3692	-0.1003	0.1165	0.6105	0.0083	0.0934	0.5508	-0.014	0.3758	-22.886	-45.511	-12.754
38	8.156	3.8267	7.9357	6.5196	5.6532	8.5834	-0.3182	-1.2556	-0.1467	0.3336	-0.1813	0.75	0.2971	-0.8771	0.5234	0.4435	0.113	0.0645	0.7316	0.0157	0.4451	-30.644	-38.24	-10.123
39	7.2839	4.312	4.5244	7.3926	-0.9773	5.6943	-0.8225	-0.14	0.1772	-0.8532	0.443	-0.2278	-0.1844	-0.3573	0.2745	0.5454	0.028	0.0135	0.4436	-0.0196	0.3026	-26.671	-33.9	-23.868
40	2.5439	2.7521	2.8392	3.0737	2.3618	8.4667	0.4572	-0.2711	0.4732	0.6086	-0.6596	-0.0814	0.2066	-0.6027	0.3053	0.4249	0.0378	0.0084	0.552	0.0208	0.4334	-24.702	-28.488	-6.374
41	2.5696	-0.8854	-2.1535	5.5523	5.0363	5.3724	-0.0428	-0.2021	0.3367	0.1355	0.0701	-0.4379	0.0603	0.0105	0.0544	0.3968	0.1013	-0.0824	0.4474	0.0009	0.461	-18.865	-31.114	-12.879
42	9.7919	-4.5993	-6.2296	8.9955	1.4612	7.4305	-0.4659	0.0551	-0.1254	0.3528	-0.0897	-0.929	-0.136	0.282	0.5461	0.3857	0.0228	-0.0388	0.4548	0.0087	0.5015	-13.694	-34.936	-18.5
43	7.0621	4.9903	4.3586	4.6717	4.913	5.5864	-0.1177	-0.0681	0.9236	-0.52	0.3274	0.4215	-0.9219	0.4991	-0.3538	0.6116	-0.0458	0.0176	0.613	-0.0083	0.5746	-13.279	-23.988	-9.001
44	7.1556	-2.8987	-5.0567	6.4331	2.3119	4.1749	-0.6025	0.3164	-0.1454	0.4333	0.1269	-0.6524	1.2421	0.1493	0.4726	0.5071	0.1038	0.0639	0.5236	-0.036	0.4421	-17.533	-44.602	-19.596
45	3.3325	2.2649	-0.8196	5.4955	-5.0257	5.2679	-0.141	-0.1201	0.9483	0.7503	0.292	0.2773	-1.1995	-0.081	-0.2404	0.749	0.1177	0.0385	0.5396	-0.0014	0.447	-25.749	-29.923	-32.527
46	6.3456	1.2632	-1.938	8.0361	-3.2235	8.1768	-0.0334	0.4892	-0.6931	-0.6489	0.408	0.2658	0.4745	-0.2607	-0.3772	0.3835	0.0092	-0.0167	0.5615	-0.0722	0.4884	-29.032	-42.064	-23.833

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 2:20 )	A	2 - 20
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 21:40 )	A	21 - 40
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 41:121 )	A	41 - 121
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 122:138 )	A	122 - 138
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 139:148 )	A	139 - 148
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 149:170 )	A	149 - 170
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 2:20 )	B	2 - 20
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 21:40 )	B	21 - 40
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 41:52 )	B	41 - 52
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 53:62 )	B	53 - 62
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 63:85 )	B	63 - 85
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 86:107 )	B	86 - 107
13	X-RAY DIFFRACTION	13	( CHAIN B AND RESID 109:121 )	B	109 - 121
14	X-RAY DIFFRACTION	14	( CHAIN B AND RESID 122:138 )	B	122 - 138
15	X-RAY DIFFRACTION	15	( CHAIN B AND RESID 139:148 )	B	139 - 148
16	X-RAY DIFFRACTION	16	( CHAIN B AND RESID 149:161 )	B	149 - 161
17	X-RAY DIFFRACTION	17	( CHAIN B AND RESID 162:170 )	B	162 - 170
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 1:20 )	C	1 - 20
19	X-RAY DIFFRACTION	19	( CHAIN C AND RESID 21:33 )	C	21 - 33
20	X-RAY DIFFRACTION	20	( CHAIN C AND RESID 34:62 )	C	34 - 62
21	X-RAY DIFFRACTION	21	( CHAIN C AND RESID 63:74 )	C	63 - 74
22	X-RAY DIFFRACTION	22	( CHAIN C AND RESID 75:97 )	C	75 - 97
23	X-RAY DIFFRACTION	23	( CHAIN C AND RESID 98:107 )	C	98 - 107
24	X-RAY DIFFRACTION	24	( CHAIN C AND RESID 109:121 )	C	109 - 121
25	X-RAY DIFFRACTION	25	( CHAIN C AND RESID 122:138 )	C	122 - 138
26	X-RAY DIFFRACTION	26	( CHAIN C AND RESID 139:148 )	C	139 - 148
27	X-RAY DIFFRACTION	27	( CHAIN C AND RESID 149:163 )	C	149 - 163
28	X-RAY DIFFRACTION	28	( CHAIN C AND RESID 164:164 )	C	164
29	X-RAY DIFFRACTION	29	( CHAIN D AND RESID 1:20 )	D	1 - 20
30	X-RAY DIFFRACTION	30	( CHAIN D AND RESID 21:40 )	D	21 - 40
31	X-RAY DIFFRACTION	31	( CHAIN D AND RESID 41:85 )	D	41 - 85
32	X-RAY DIFFRACTION	32	( CHAIN D AND RESID 86:121 )	D	86 - 121
33	X-RAY DIFFRACTION	33	( CHAIN D AND RESID 122:138 )	D	122 - 138
34	X-RAY DIFFRACTION	34	( CHAIN D AND RESID 139:148 )	D	139 - 148
35	X-RAY DIFFRACTION	35	( CHAIN D AND RESID 149:163 )	D	149 - 163
36	X-RAY DIFFRACTION	36	( CHAIN D AND RESID 164:164 )	D	164
37	X-RAY DIFFRACTION	37	( CHAIN E AND RESID 1:20 )	E	1 - 20
38	X-RAY DIFFRACTION	38	( CHAIN E AND RESID 21:40 )	E	21 - 40
39	X-RAY DIFFRACTION	39	( CHAIN E AND RESID 41:62 )	E	41 - 62
40	X-RAY DIFFRACTION	40	( CHAIN E AND RESID 63:74 )	E	63 - 74
41	X-RAY DIFFRACTION	41	( CHAIN E AND RESID 75:97 )	E	75 - 97
42	X-RAY DIFFRACTION	42	( CHAIN E AND RESID 98:107 )	E	98 - 107
43	X-RAY DIFFRACTION	43	( CHAIN E AND RESID 109:121 )	E	109 - 121
44	X-RAY DIFFRACTION	44	( CHAIN E AND RESID 122:138 )	E	122 - 138
45	X-RAY DIFFRACTION	45	( CHAIN E AND RESID 139:148 )	E	139 - 148
46	X-RAY DIFFRACTION	46	( CHAIN E AND RESID 149:163 )	E	149 - 163

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