PDB-8ajq: Crystal structure of PA2722 from Pseudomonas aeruginosa PAO1

ID or keywords:

Entry

Database: PDB / ID: 8ajq

Title

Crystal structure of PA2722 from Pseudomonas aeruginosa PAO1

Components

CENP-V/GFA domain-containing protein

Keywords

UNKNOWN FUNCTION / PA2722 / P. aeruginosa / CENP-V/GFA-like domain

Function / homology

CENP-V/GFA domain profile. / CENP-V/GFA domain / Glutathione-dependent formaldehyde-activating enzyme / carbon-sulfur lyase activity / Mss4-like superfamily / metal ion binding / CENP-V/GFA domain-containing protein

Function and homology information

Biological species

Pseudomonas aeruginosa PAO1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD /

molecular replacement / Resolution: 1.25 Å

Authors

Popp, M.A. / Blankenfeldt, W.

Funding support

Germany, 1items

Citation

Journal: To Be Published
Title: Structure of PA2722 from P. aeruginosa PAO1
Authors: Popp, M.A. / Blankenfeldt, W.

History

Deposition	Jul 28, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 5, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jun 19, 2024	Group: Data collection / Category: chem_comp_atom / chem_comp_bond

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8ajq.cif.gz	673.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8ajq.ent.gz	573.1 KB	Display	PDB format
PDBx/mmJSON format	8ajq.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	8ajq_validation.pdf.gz	498.7 KB	Display	wwPDB validaton report
Full document	8ajq_full_validation.pdf.gz	504.9 KB	Display
Data in XML	8ajq_validation.xml.gz	61.4 KB	Display
Data in CIF	8ajq_validation.cif.gz	90.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/aj/8ajq ftp://data.pdbj.org/pub/pdb/validation_reports/aj/8ajq	HTTPS FTP

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Related structure data

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

Deposited unit

A: CENP-V/GFA domain-containing protein

B: CENP-V/GFA domain-containing protein

C: CENP-V/GFA domain-containing protein

D: CENP-V/GFA domain-containing protein

E: CENP-V/GFA domain-containing protein

F: CENP-V/GFA domain-containing protein

G: CENP-V/GFA domain-containing protein

H: CENP-V/GFA domain-containing protein

hetero molecules

123 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: CENP-V/GFA domain-containing protein

B: CENP-V/GFA domain-containing protein

hetero molecules

defined by author&software
Evidence: gel filtration
30.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: CENP-V/GFA domain-containing protein

D: CENP-V/GFA domain-containing protein

hetero molecules

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

3

E: CENP-V/GFA domain-containing protein

F: CENP-V/GFA domain-containing protein

hetero molecules

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

4

G: CENP-V/GFA domain-containing protein

H: CENP-V/GFA domain-containing protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.571, 86.238, 172.225
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	CENP-V/GFA domain-containing protein Mass: 14858.651 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria) / Gene: PA2722 / Production host: Escherichia coli (E. coli) / References: UniProt: Q9I0C0
#2: Chemical	ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID Mass: 195.237 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₆H₁₃NO₄S / Comment: pH buffer*YM
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Zn
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1653 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 53 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.3 / Details: 0.1 M MES pH 6.3, 14 % PEG20000

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

SLS

/ Beamline: X06DA / Wavelength: 1 Å

Detector

Type: DECTRIS PILATUS 2M-F / Detector: PIXEL / Date: Apr 9, 2014

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 1 Å / Relative weight: 1

Reflection

Resolution: 1.25→47.79 Å / Num. obs: 345072 / % possible obs: 99.8 % / Redundancy: 13.1 % / B_iso Wilson estimate: 12.32 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.076 / R_pim(I) all: 0.022 / R_rim(I) all: 0.079 / Net I/σ(I): 19.2 / Num. measured all: 4505463

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. measured all	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Net I/σ(I) obs	% possible all
1.25-1.27	10.8	0.943	178863	16564	0.807	0.295	0.989	2.6	97.4
6.85-47.79	13.1	0.054	31013	2361	0.998	0.015	0.056	49.9	99.7

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
PHENIX	1.20_4459	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing
PDB_EXTRACT		data extraction

Refinement

Method to determine structure:

SAD / Resolution: 1.25→47.79 Å / SU ML: 0.1 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 14.42 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1518	17486	5.07 %
R_work	0.1376	327372	-
obs	0.1384	344858	99.7 %

Solvent computation

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

Displacement parameters

B_iso max: 96.83 Å² / B_iso mean: 18.4721 Å² / B_iso min: 6.82 Å²

Refinement step

Cycle: final / Resolution: 1.25→47.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8289	0	483	1655	10427
B_iso mean	-	-	21.38	28.74	-
Num. residues	-	-	-	-	1056

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0 / Total num. of bins used: 30

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.25-1.26	0.2341	626	0.2269	10487	11113	97
1.26-1.28	0.2245	560	0.2146	10606	11166	98
1.28-1.29	0.2311	599	0.2054	10691	11290	99
1.29-1.31	0.2003	553	0.1914	10815	11368	99
1.31-1.33	0.2026	607	0.1841	10827	11434	100
1.33-1.35	0.1945	566	0.1806	10844	11410	100
1.35-1.37	0.1982	551	0.1778	10886	11437	100
1.37-1.39	0.1866	579	0.1704	10840	11419	100
1.39-1.41	0.1822	597	0.1637	10822	11419	100
1.41-1.43	0.1664	600	0.1613	10860	11460	100
1.43-1.46	0.169	582	0.1517	10885	11467	100
1.46-1.48	0.1723	570	0.1481	10858	11428	100
1.48-1.51	0.1505	580	0.1371	10914	11494	100
1.51-1.54	0.1339	551	0.1276	10890	11441	100
1.54-1.57	0.141	589	0.1229	10863	11452	100
1.57-1.61	0.1439	545	0.1229	10959	11504	100
1.61-1.65	0.1291	617	0.1207	10877	11494	100
1.65-1.7	0.1349	574	0.1225	10947	11521	100
1.7-1.75	0.1367	578	0.1238	10883	11461	100
1.75-1.8	0.1348	587	0.1288	10970	11557	100
1.8-1.87	0.1552	537	0.1294	10931	11468	100
1.87-1.94	0.1363	571	0.1282	10988	11559	100
1.94-2.03	0.1361	597	0.1251	10948	11545	100
2.03-2.14	0.1351	627	0.1274	10935	11562	100
2.14-2.27	0.1387	558	0.1266	11035	11593	100
2.27-2.45	0.1402	604	0.1281	10984	11588	100
2.45-2.69	0.1424	592	0.1317	11065	11657	100
2.69-3.08	0.1543	557	0.134	11132	11689	100
3.08-3.88	0.1473	617	0.1293	11162	11779	100
3.88-47.79	0.1594	615	0.145	11468	12083	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	-0.0077	0.0269	0.0183	0.0241	0.0011	0.0332	-0.0661	-0.0218	-0.0457	-0.079	-0.0211	-0.0718	0.0429	0.0579	-0.014	0.1317	-0.0119	0.0207	0.1069	0.0299	0.1456	14.6449	20.1057	98.1609
2	0.2211	0.0198	-0.1984	0.3495	0.0255	0.2127	-0.0264	-0.0564	-0.0707	-0.0519	0.0046	-0.0176	0.0495	0.0299	-0.0276	0.0907	-0.0068	-0.0025	0.0953	0.0284	0.0864	23.2052	36.2852	95.9713
3	0.0671	0.01	-0.0171	0.0865	0.0301	0.0491	-0.1033	-0.0245	-0.0631	-0.1058	0.017	-0.0561	-0.0354	0.0683	-0.0321	0.131	-0.004	0.0168	0.0958	0.0174	0.1153	22.8653	26.6237	93.4245
4	0.0631	0.0332	-0.0809	0.1076	-0.0323	0.0375	-0.0133	0.0121	-0.0219	-0.1555	0.014	-0.0081	0.0627	0.0083	-0.0015	0.1386	-0.0029	0.0001	0.1077	-0.0005	0.0817	22.1844	37.9909	84.2317
5	0.0493	0.0802	0.0198	0.0798	0.0132	0.1014	-0.0495	-0.0364	-0.0858	-0.0405	-0.0035	-0.0231	0.0462	0.0353	-0.0134	0.1086	0.0039	0.0205	0.1091	0.0228	0.102	25.5905	30.682	93.2288
6	0.0329	-0.0088	-0.0498	0.1008	-0.0049	0.042	-0.0499	0.0407	-0.046	0.0551	-0.0484	0.0973	0.0607	0.0605	-0.0201	0.121	-0.0235	0.0159	0.1198	0.0276	0.1133	17.0455	31.1785	104.6285
7	0.0961	0.0121	0.0419	0.0934	0.0063	0.1096	0.0066	-0.0666	0.008	0.1225	-0.0066	-0.114	-0.0144	0.0642	0.0045	0.1204	-0.0171	-0.0222	0.1618	0.0383	0.0979	30.6288	42.3017	108.354
8	0.055	0.0149	-0.0512	0.0603	0.0213	0.1347	0.0646	-0.0709	-0.0922	0.1906	-0.1402	-0.562	-0.1061	0.344	-0.0043	0.096	0.0028	-0.0488	0.2377	0.1019	0.2185	37.7577	34.0577	106.6272
9	0.028	0.0324	0.0461	0.062	0.073	0.0843	0.0346	-0.1004	0.0221	0.098	-0.1168	-0.246	0.0507	0.0582	-0.0027	0.2051	0.0601	-0.0201	0.1795	0.0768	0.2574	33.8173	24.4843	104.2977
10	0.0435	0.0278	0.0059	0.0251	-0.03	0.0524	-0.0095	-0.031	0.0596	-0.081	-0.005	-0.0494	-0.0971	0.0222	-0.0011	0.1469	-0.0431	-0.0162	0.1156	-0.0006	0.1026	27.7086	66.2127	96.6774
11	0.139	0.1956	-0.0052	0.1784	-0.0237	0.0858	-0.05	-0.0124	0.0331	-0.0351	-0.0183	0.0251	-0.0208	0.0542	-0.0527	0.1154	-0.0114	-0.0084	0.1099	0.0044	0.0817	25.3869	57.9632	92.193
12	0.1212	0.0093	0.0185	0.0742	0.0051	0.1236	-0.003	-0.0533	-0.0272	-0.0215	-0.0035	0.0962	-0.0073	-0.0393	-0.0007	0.0852	-0.0062	0.0055	0.1053	0.0107	0.0868	15.2637	44.8463	100.1136
13	0.1424	0.0092	-0.0086	0.0946	0.038	0.0645	-0.0627	-0.0085	0.0172	-0.0933	-0.0299	0.1029	0.0124	-0.0546	-0.0146	0.1179	-0.0101	-0.017	0.0943	-0.0023	0.0813	19.4399	59.1613	93.1796
14	0.1879	0.2133	0.0699	0.311	-0.0169	0.1309	-0.0166	0.0054	0.0486	-0.0964	-0.0059	0.0368	-0.0307	-0.0053	-0.0765	0.1069	-0.0031	-0.0152	0.1011	0.0105	0.0687	18.2665	51.209	88.5369
15	0.0145	0.0208	0.0157	0.0792	0.0279	0.0249	-0.0039	-0.1387	0.0646	0.0308	-0.0245	-0.0546	-0.0642	0.1289	-0.0067	0.1136	-0.0322	-0.0057	0.1491	0.0099	0.09	27.0677	55.3178	103.5736
16	0.0815	-0.0263	-0.0571	0.0934	-0.0264	0.1072	-0.0117	-0.0891	-0.0182	0.1302	0.0423	0.0957	-0.03	0.0021	0.0019	0.1191	-0.0125	0.0191	0.1518	0.0099	0.0963	14.6241	43.9668	109.6408
17	0.0514	-0.0575	0.045	0.5615	-0.0142	0.0411	0.0661	-0.1479	0.1122	0.1898	0.0965	0.6193	-0.1588	-0.175	0.0202	0.1328	-0.0118	0.0616	0.1981	0.0053	0.1828	6.6341	50.796	108.4134
18	0.0158	-0.0199	-0.0092	0.0168	-0.0081	0.0264	-0.0354	0.0633	-0.0034	0.0131	-0.0604	0.1712	0.0816	-0.0725	0.0001	0.1978	0.0172	0.0368	0.1411	-0.0367	0.204	9.957	61.439	105.4899
19	0.0096	-0.0038	-0.0077	0.0446	-0.0057	0.0399	-0.031	-0.1607	0.0861	0.0911	0.046	0.0708	0.1054	0.0132	-0.0079	0.1594	0.0236	0.0527	0.1812	-0.0533	0.1066	35.7562	78.231	129.7902
20	0.3745	-0.1792	0.1794	0.1114	-0.0586	0.5105	-0.0506	-0.0325	0.0915	0.018	-0.0119	-0.0047	-0.0277	-0.0342	-0.089	0.0909	-0.0067	0.0093	0.0728	-0.0171	0.0926	43.5143	76.2184	113.9995
21	0.1276	-0.0644	0.0047	0.0207	-0.0019	0.071	-0.1113	-0.121	0.0563	-0.0492	0.0329	-0.0428	0.1025	0.0396	-0.0079	0.1409	0.0072	0.0139	0.1254	-0.0247	0.1023	43.6629	74.1451	123.3556
22	0.1977	-0.1145	-0.1189	0.0415	0.028	0.2457	-0.0476	-0.0363	-0.0188	0.0261	0.0038	-0.0058	0.0818	0.0132	-0.0039	0.1115	-0.0004	0.0185	0.0782	-0.0008	0.0997	45.2287	66.266	114.5746
23	0.3112	-0.1742	0.2146	0.2365	0.029	0.4551	-0.0538	-0.0431	0.138	0.0306	-0.003	-0.0036	-0.1383	-0.0078	-0.0555	0.1271	-0.0017	-0.0079	0.0742	-0.0147	0.1378	45.4498	85.009	112.0092
24	0.0378	-0.0308	-0.0028	0.0705	-0.0787	0.5271	-0.0363	-0.0358	0.2589	0.0976	-0.2366	-0.2333	-0.2751	0.502	-0.0539	0.1568	-0.084	-0.057	0.1248	-0.0235	0.2735	58.0079	87.1308	114.6893
25	0.0086	0.0129	-0.0033	0.0052	-0.002	0.014	-0.0968	-0.12	0.0933	-0.0151	0.0118	-0.0313	-0.1134	0.2111	-0.0004	0.2278	-0.0395	-0.0477	0.2153	-0.0708	0.1964	53.9385	86.0044	124.6012
26	0.163	0.108	-0.0603	0.069	0.1109	0.1799	-0.0497	0.0951	0.0001	-0.0218	0.0208	-0.0015	0.0159	-0.029	-0.0298	0.1135	-0.0053	0.0205	0.1264	0.0215	0.0969	47.4101	73.218	89.1989
27	0.33	0.2106	-0.0597	0.0455	-0.037	0.2945	-0.0442	0.053	0.0576	0.0096	-0.0183	0.0534	0.0273	-0.1471	-0.0418	0.0828	0.0093	0.0047	0.1013	-0.0012	0.0997	37.2074	75.9095	99.4305
28	0.1347	0.0937	-0.0531	0.0403	-0.0312	0.2318	-0.0417	0.0067	-0.0455	0.0117	-0.0197	0.044	0.1569	-0.1075	-0.0407	0.1202	-0.0251	0.0268	0.0962	-0.0136	0.1135	39.555	65.1648	100.1093
29	0.3503	0.1653	0.1234	0.2793	-0.0438	0.5511	-0.0594	0.071	0.1191	-0.0212	0.0118	0.0419	-0.1326	-0.1066	-0.0236	0.1114	0.0228	0.003	0.0959	0.0104	0.1341	38.3014	84.2533	100.1346
30	0.0219	-0.0355	0.0302	0.2339	0.1667	0.4024	-0.0059	0.152	0.1603	0.0363	-0.1908	0.2596	-0.1692	-0.5161	-0.0398	0.1318	0.1384	-0.0134	0.2833	0.0317	0.2277	25.8539	86.1707	97.4142
31	0.0175	0.0093	-0.0001	0.0433	-0.0051	0.0243	-0.0162	0.2094	0.1047	0.1005	0.0058	0.082	-0.2595	-0.1364	0.0003	0.2168	0.0768	-0.0802	0.3532	0.0017	0.1909	29.848	82.9963	87.7195
32	0.0306	0.0109	0.0495	0.0124	0.0404	0.2307	-0.0611	-0.1944	-0.1827	-0.0522	0.0338	0.06	0.0122	-0.1201	-0.0349	0.134	-0.051	0.0347	0.1436	0.0517	0.1817	14.9276	65.7191	140.4209
33	0.31	-0.199	-0.3285	0.412	0.2801	0.3448	-0.0465	-0.091	-0.0012	-0.0377	0.0497	-0.0007	0.025	0.0268	-0.0044	0.094	-0.0114	-0.0002	0.102	-0.0065	0.0898	23.0615	81.5303	138.7847
34	0.0775	-0.024	-0.0456	0.0417	-0.011	0.0351	-0.1395	-0.0643	-0.0508	-0.1838	0.0485	-0.114	-0.0739	0.0629	-0.0001	0.1533	-0.0085	0.0271	0.1163	-0.0015	0.12	23.3341	72.0492	135.7174
35	0.1004	0.0361	-0.057	0.1645	0.0213	0.0369	-0.0272	0.038	0.005	-0.1699	0.0217	-0.0298	-0.0182	0.0281	-0.0312	0.138	-0.0105	0.0152	0.1235	-0.0212	0.0911	23.9251	81.4941	129.0231
36	0.2218	-0.3061	0.0085	0.3818	0.0143	0.3032	-0.0763	-0.2097	0.0056	0.077	0.055	0.0062	0.097	0.0008	0.0006	0.107	0.0033	0.0107	0.1841	-0.0296	0.09	25.9443	82.5948	147.6855
37	0.0402	-0.0356	0.0199	0.0696	0.0203	0.0131	-0.0484	-0.1383	-0.0328	0.1207	0.2436	-0.4186	0.0448	0.0908	0.0019	0.1364	0.0244	-0.035	0.2357	-0.0344	0.1864	38.399	81.1988	149.265
38	0.0066	-0.0068	-0.0012	0.0064	0.0057	0.0031	0.0281	-0.0913	-0.2758	0.1209	0.1754	-0.2012	-0.0192	-0.0321	0	0.2352	0.0882	-0.0248	0.2065	-0.0152	0.2713	35.1408	70.3533	147.0206
39	0.0074	0.1994	0.0064	0.1974	-0.0063	0.0676	-0.0503	0.0175	0.0684	-0.0223	-0.0568	-0.0044	-0.0106	-0.0778	-0.0528	0.1195	-0.0125	0.0038	0.1043	-0.0319	0.1449	26.1162	106.6566	137.5564
40	0.3319	-0.0828	0.3143	0.4176	-0.0127	0.1466	-0.0215	-0.0562	0.0671	-0.0809	0.0039	0.0491	-0.0014	-0.0497	-0.0238	0.1044	-0.0128	0.0119	0.1054	-0.0243	0.0988	17.3049	97.0516	136.1296
41	0.0047	0.0031	-0.0055	0.0569	0.02	0.0066	-0	-0.0877	0.2941	0.0687	0.123	-0.1487	0.0587	0.0079	0.0017	0.1154	-0.0142	0.0005	0.1525	-0.0686	0.1707	26.8686	100.8689	146.8186
42	0.0398	-0.0497	-0.0164	0.0832	-0.0169	0.0963	-0.0901	-0.2362	-0.0609	0.1204	0.1724	0.179	-0.0168	-0.0346	0.0129	0.1106	0.0076	0.0229	0.2142	-0.015	0.1081	14.5586	88.9329	152.7858
43	0.073	-0.0791	0.1061	1.25	-0.2429	0.1885	0.0245	-0.3202	0.1369	0.0326	0.2266	0.5624	-0.1664	-0.1458	0.0774	0.0977	-0.0086	0.1168	0.2762	-0.0607	0.1713	5.6347	96.4949	150.8178
44	0.0058	-0.0111	-0.022	0.0197	0.0004	0.0224	-0.0412	-0.0985	0.0664	0.0271	0.0038	0.1415	0.0734	0.0228	-0	0.1865	0.0235	0.0327	0.1999	-0.0829	0.2509	8.5173	106.2949	148.185
45	0.0983	-0.025	0.1337	-0.0191	-0.0222	0.0767	-0.0393	-0.0928	0.0121	0.053	0.0308	0.0283	-0.0181	0.0172	0	0.1328	-0.0041	0.0041	0.1199	0.0135	0.1165	4.8926	101.5005	125.9793
46	0.2061	-0.1771	0.0162	0.0151	-0.1066	0.2339	-0.0249	-0.0101	-0.0173	0.0225	0.0026	0.1014	-0.0091	-0.1106	-0.0031	0.098	-0.0147	0.0124	0.0866	-0.0032	0.1264	-5.1993	98.7354	116.057
47	0.0369	-0.0075	0.003	-0.0045	-0.001	0.1331	-0.031	0.0624	0.0647	0.0076	-0.0113	0.0153	-0.1447	-0.0376	-0.0184	0.1373	0.0012	-0.0069	0.0807	-0.0055	0.1426	-1.8811	110.8754	112.8151
48	0.0045	0.0017	0.0392	0.0987	-0.0311	0.0768	-0.0653	-0.0552	-0.0364	0.0106	0.0332	0.1048	-0.0639	-0.0572	-0	0.1039	0.0226	0.0108	0.1035	0.0029	0.1425	-4.8683	102.4531	120.8488
49	0.0252	-0.0328	0.0146	0.0277	0.0009	0.1238	-0.0687	0.0369	-0.0211	0.0136	0.075	0.0256	0.1124	0.0469	0	0.1278	0.008	-0.0058	0.1023	0.0076	0.1311	4.0398	91.5289	121.1182
50	0.072	0.0198	0.0237	0.1014	0.0044	0.0564	-0.0579	0.0853	-0.1222	0.0324	-0.0532	0.08	0.2607	-0.2268	-0.006	0.1628	-0.0449	0.012	0.1264	-0.0062	0.1916	-8.84	86.3524	110.014
51	0.0513	-0.023	-0.0726	0.1205	0.0544	0.1144	0.0455	-0.1746	-0.1539	-0.0857	-0.1404	0.2122	0.2649	-0.5116	-0.0096	0.1382	-0.0942	0.0233	0.2406	-0.0018	0.2345	-16.5423	88.3235	117.866
52	0.0065	0.0033	-0.0106	0.012	-0.0009	0.0086	-0.069	0.0153	-0.0356	-0.0125	-0.0041	0.094	0.1319	-0.1731	-0	0.2485	-0.0587	0.0803	0.3047	0.0218	0.1801	-12.5529	91.3338	127.5223
53	0.1316	0.0082	0.156	0.0711	-0.0441	0.1375	-0.0672	0.1206	0.06	-0.0885	0.0941	0.0461	-0.0272	-0.0206	-0	0.1319	-0.0303	-0.0217	0.1322	-0.0018	0.1261	-5.4287	100.472	90.9269
54	0.3641	0.2352	-0.0611	0.088	0.0771	0.2297	-0.0611	0.0443	-0.0561	-0.0038	0.0392	0.001	0.0076	0.1071	-0.0056	0.0992	-0.0052	0.0024	0.0874	-0.0128	0.1124	4.2689	97.5097	101.0985
55	0.0545	0.0519	-0.0276	0.0137	0.0288	0.1298	-0.0438	0.0121	0.0757	-0.0204	0.0332	0.009	-0.124	0.0384	-0.0004	0.1343	-0.0116	-0.0149	0.0816	0.0101	0.1428	0.6682	110.7032	103.2632
56	0.0511	0.0085	0.0692	0.0391	-0.0221	0.0725	-0.0707	0.0872	0.0058	-0.0186	0.0623	-0.0133	-0.0216	0.035	-0.0003	0.1181	-0.0339	0.001	0.1165	-0.0104	0.1261	4.1	100.7118	96.1935
57	0.0275	-0.0228	0.0427	0.0762	-0.0612	0.1418	-0.2035	0.1209	-0.0873	-0.1413	0.2124	0.0893	0.2192	-0.1854	0.0047	0.1833	-0.0526	0.0016	0.1367	-0.0219	0.1637	-5.126	89.8444	96.66
58	0.0772	0.0017	0.0183	0.0868	-0.0149	0.064	-0.025	-0.0682	-0.1032	0.0066	-0.0091	-0.022	0.2264	0.1734	-0.0069	0.1655	0.0238	0.0129	0.0999	-0.0063	0.1692	7.0775	85.6314	108.7754
59	0.0206	0.0074	-0.0124	0.0616	-0.0335	0.082	-0.0038	0.124	-0.1195	-0.1036	-0.1296	-0.2227	0.451	0.4411	-0.0096	0.1678	0.0853	0.0381	0.2083	-0.036	0.2425	15.2406	86.6671	102.008
60	0.0377	-0.0223	0.0318	0.0609	-0.0246	0.0416	-0.1689	0.0221	-0.0807	0.0839	0.0134	-0.0095	0.2249	0.1354	-0.0049	0.2584	0.0178	0.0743	0.2451	-0.0587	0.1686	11.266	88.4889	90.7825

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 -1 through 7 )	A	-1 - 7
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 8 through 40 )	A	8 - 40
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 41 through 54 )	A	41 - 54
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 55 through 71 )	A	55 - 71
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 72 through 87 )	A	72 - 87
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 88 through 97 )	A	88 - 97
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 98 through 114 )	A	98 - 114
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 115 through 124 )	A	115 - 124
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 125 through 130 )	A	125 - 130
10	X-RAY DIFFRACTION	10	chain 'B' and (resid -1 through 7 )	B	-1 - 7
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 8 through 22 )	B	8 - 22
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 23 through 40 )	B	23 - 40
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 41 through 54 )	B	41 - 54
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 55 through 87 )	B	55 - 87
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 88 through 97 )	B	88 - 97
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 98 through 114 )	B	98 - 114
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 115 through 124 )	B	115 - 124
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 125 through 130 )	B	125 - 130
19	X-RAY DIFFRACTION	19	chain 'C' and (resid -1 through 7 )	C	-1 - 7
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 8 through 40 )	C	8 - 40
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 41 through 54 )	C	41 - 54
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 55 through 79 )	C	55 - 79
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 80 through 114 )	C	80 - 114
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 115 through 124 )	C	115 - 124
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 125 through 130 )	C	125 - 130
26	X-RAY DIFFRACTION	26	chain 'D' and (resid -1 through 22 )	D	-1 - 22
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 23 through 54 )	D	23 - 54
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 55 through 79 )	D	55 - 79
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 80 through 114 )	D	80 - 114
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 115 through 124 )	D	115 - 124
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 125 through 130 )	D	125 - 130
32	X-RAY DIFFRACTION	32	chain 'E' and (resid -1 through 7 )	E	-1 - 7
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 8 through 40 )	E	8 - 40
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 41 through 54 )	E	41 - 54
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 55 through 79 )	E	55 - 79
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 80 through 114 )	E	80 - 114
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 115 through 124 )	E	115 - 124
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 125 through 130 )	E	125 - 130
39	X-RAY DIFFRACTION	39	chain 'F' and (resid -1 through 22 )	F	-1 - 22
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 23 through 87 )	F	23 - 87
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 88 through 97 )	F	88 - 97
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 98 through 114 )	F	98 - 114
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 115 through 124 )	F	115 - 124
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 125 through 130 )	F	125 - 130
45	X-RAY DIFFRACTION	45	chain 'G' and (resid -1 through 22 )	G	-1 - 22
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 23 through 54 )	G	23 - 54
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 55 through 71 )	G	55 - 71
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 72 through 87 )	G	72 - 87
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 88 through 97 )	G	88 - 97
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 98 through 114 )	G	98 - 114
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 115 through 124 )	G	115 - 124
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 125 through 130 )	G	125 - 130
53	X-RAY DIFFRACTION	53	chain 'H' and (resid -1 through 22 )	H	-1 - 22
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 23 through 54 )	H	23 - 54
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 55 through 71 )	H	55 - 71
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 72 through 87 )	H	72 - 87
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 88 through 97 )	H	88 - 97
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 98 through 114 )	H	98 - 114
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 115 through 124 )	H	115 - 124
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 125 through 130 )	H	125 - 130

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