PDB-9mit: Crystal structure of Purine nucleoside phosphorylase from Trichom...

ID or keywords:

Entry

Database: PDB / ID: 9mit

Title

Crystal structure of Purine nucleoside phosphorylase from Trichomonas vaginalis (Hepes bound)

Components

Purine nucleoside phosphorylase, putative

Keywords

TRANSFERASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Purine nucleoside phosphorylase / Trichomonas vaginalis

Function / homology

Function and homology information

uridine catabolic process / uridine phosphorylase activity / purine-nucleoside phosphorylase activity / cytosol
Similarity search - Function

Biological species

Trichomonas vaginalis G3 (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.49 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 2items

Organization	Grant number	Country
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)	75N93022C00036	United States
National Institutes of Health/Office of the Director	S10OD030394	United States

Citation

Journal: To be published
Title: Crystal structure of Purine nucleoside phosphorylase from Trichomonas vaginalis (Hepes bound)
Authors: Liu, L. / Lovell, S. / Battaile, K.P.

History

Deposition	Dec 13, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 25, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9mit.cif.gz	575.8 KB	Display	PDBx/mmCIF format
PDB format	pdb9mit.ent.gz	477.8 KB	Display	PDB format
PDBx/mmJSON format	9mit.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/mi/9mit ftp://data.pdbj.org/pub/pdb/validation_reports/mi/9mit	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: Purine nucleoside phosphorylase, putative

B: Purine nucleoside phosphorylase, putative

C: Purine nucleoside phosphorylase, putative

D: Purine nucleoside phosphorylase, putative

E: Purine nucleoside phosphorylase, putative

F: Purine nucleoside phosphorylase, putative

hetero molecules

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

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	169.816, 49.713, 175.122
Angle α, β, γ (deg.)	90.00, 99.18, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Purine nucleoside phosphorylase, putative Mass: 26643.428 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trichomonas vaginalis G3 (eukaryote) / Gene: TVAG_454490 / Plasmid: TrvaA.01033.d.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A2EU62
#2: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₃H₈O₃
#3: Chemical	ChemComp-EPE / 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID / HEPES Mass: 238.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₈H₁₈N₂O₄S / Feature type: SUBJECT OF INVESTIGATION / Comment: pH buffer*YM
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1286 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	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: 2.28 Å³/Da / Density % sol: 46.11 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Index D8: 0.1M HEPES pH 7.5, 25% PEG 3350. TrvaA.01033.d.B1.PW39308 at 17.4 mg/mL. Hepes acquired from the buffer in 3 of the subunits. plate 14433 well D8 drop 1 , Puck: PSL0911, Cryo: 80% ...Details: Index D8: 0.1M HEPES pH 7.5, 25% PEG 3350. TrvaA.01033.d.B1.PW39308 at 17.4 mg/mL. Hepes acquired from the buffer in 3 of the subunits. plate 14433 well D8 drop 1 , Puck: PSL0911, Cryo: 80% crystallant + 20% glycerol.

Crystal

Density Matthews: 2.28 Å³/Da / Density % sol: 46.11 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: Index D8: 0.1M HEPES pH 7.5, 25% PEG 3350. TrvaA.01033.d.B1.PW39308 at 17.4 mg/mL. Hepes acquired from the buffer in 3 of the subunits. plate 14433 well D8 drop 1 , Puck: PSL0911, Cryo: 80% ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9786 Å
Detector	Type: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Oct 24, 2024
Radiation	Monochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9786 Å / Relative weight: 1
Reflection	Resolution: 1.49→172.88 Å / Num. obs: 234261 / % possible obs: 99.2 % / Redundancy: 6.9 % / CC_1/2: 0.999 / R_merge(I) obs: 0.071 / R_pim(I) all: 0.029 / R_rim(I) all: 0.077 / Χ²: 1.09 / Net I/σ(I): 13.9 / Num. measured all: 1617235
Reflection shell	Resolution: 1.49→1.53 Å / % possible obs: 98.2 % / Redundancy: 7.2 % / R_merge(I) obs: 0.923 / Num. measured all: 122232 / Num. unique obs: 17047 / CC_1/2: 0.827 / R_pim(I) all: 0.366 / R_rim(I) all: 0.994 / Χ²: 0.84 / Net I/σ(I) obs: 1.7

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Processing

Software

Name	Version	Classification
PHENIX	dev_5533	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.49→46.49 Å / SU ML: 0.16 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 17.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1678	11681	4.99 %
R_work	0.1466	-	-
obs	0.1476	234160	99.13 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.49→46.49 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10780	0	66	1286	12132

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.008	11342
X-RAY DIFFRACTION	f_angle_d	0.972	15463
X-RAY DIFFRACTION	f_dihedral_angle_d	13.075	4235
X-RAY DIFFRACTION	f_chiral_restr	0.079	1796
X-RAY DIFFRACTION	f_plane_restr	0.008	1995

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 (%)
1.49-1.51	0.2545	386	0.2397	7251	X-RAY DIFFRACTION	97
1.51-1.52	0.2465	355	0.2297	7399	X-RAY DIFFRACTION	99
1.52-1.54	0.2457	381	0.2238	7212	X-RAY DIFFRACTION	98
1.54-1.56	0.2526	386	0.2148	7268	X-RAY DIFFRACTION	98
1.56-1.58	0.2468	421	0.2115	7362	X-RAY DIFFRACTION	99
1.58-1.61	0.2561	385	0.2251	7210	X-RAY DIFFRACTION	97
1.61-1.63	0.2333	418	0.2366	7321	X-RAY DIFFRACTION	99
1.63-1.65	0.2727	406	0.2519	7325	X-RAY DIFFRACTION	98
1.65-1.68	0.2892	366	0.2236	7343	X-RAY DIFFRACTION	99
1.68-1.71	0.2255	370	0.197	7375	X-RAY DIFFRACTION	99
1.71-1.74	0.2183	402	0.1859	7370	X-RAY DIFFRACTION	99
1.74-1.77	0.2	361	0.1759	7442	X-RAY DIFFRACTION	99
1.77-1.8	0.2032	373	0.1676	7292	X-RAY DIFFRACTION	99
1.8-1.84	0.1944	412	0.1593	7402	X-RAY DIFFRACTION	99
1.84-1.88	0.1856	390	0.1481	7374	X-RAY DIFFRACTION	100
1.88-1.92	0.1712	376	0.1466	7399	X-RAY DIFFRACTION	99
1.92-1.97	0.1802	374	0.1547	7445	X-RAY DIFFRACTION	100
1.97-2.02	0.1796	411	0.1612	7372	X-RAY DIFFRACTION	99
2.02-2.08	0.1873	392	0.1591	7418	X-RAY DIFFRACTION	99
2.08-2.15	0.1645	379	0.1392	7468	X-RAY DIFFRACTION	100
2.15-2.23	0.1593	399	0.133	7419	X-RAY DIFFRACTION	100
2.23-2.31	0.1653	411	0.1334	7456	X-RAY DIFFRACTION	100
2.31-2.42	0.1521	400	0.1313	7472	X-RAY DIFFRACTION	100
2.42-2.55	0.1508	355	0.1281	7522	X-RAY DIFFRACTION	100
2.55-2.71	0.1488	394	0.1269	7507	X-RAY DIFFRACTION	100
2.71-2.92	0.1606	404	0.1373	7543	X-RAY DIFFRACTION	100
2.92-3.21	0.1488	373	0.1337	7512	X-RAY DIFFRACTION	100
3.21-3.67	0.1514	428	0.1334	7543	X-RAY DIFFRACTION	100
3.67-4.63	0.128	402	0.1167	7607	X-RAY DIFFRACTION	100
4.63-46.49	0.1612	371	0.15	7850	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	4.0586	-0.095	-0.6572	1.1384	0.0575	1.9907	0.0096	-0.2568	0.1157	0.1887	-0.0222	-0.1149	-0.1298	0.2433	0.0141	0.2334	-0.0509	-0.0363	0.1785	-0.0047	0.1364	-21.3699	32.7796	74.1556
2	1.0693	0.1929	0.1306	0.4515	0.1124	1.0431	0.0243	0.0269	-0.0655	0.0864	-0.0332	-0.0578	0.0315	0.0894	0.0064	0.1375	-0.0095	-0.0054	0.1036	0.0185	0.1239	-24.8837	21.9276	57.8628
3	3.1389	1.0483	0.2384	6.1492	-1.0515	2.4806	0.1443	-0.2556	-0.2886	0.4701	-0.1442	-0.3311	0.1395	0.1649	0.0155	0.25	-0.023	-0.0596	0.2599	0.0338	0.1887	-12.9923	19.0308	68.2515
4	6.5246	1.529	-5.2431	2.4675	-1.376	4.2687	-0.1781	-0.6362	-0.8079	0.154	-0.2283	-0.118	0.3922	0.4611	0.3874	0.2594	0.006	0.0114	0.2039	0.0565	0.1976	-39.2159	11.8474	79.6309
5	2.6562	0.2058	-1.6476	0.4765	-0.101	2.1709	0.0187	-0.2522	0.0544	0.1349	-0.0326	0.0088	-0.0986	0.137	-0.016	0.2578	-0.0146	0.0073	0.1802	0.0091	0.151	-42.982	23.8668	84.5876
6	0.7594	0.0386	-0.1603	0.3944	-0.0952	1.2225	0.0335	0.0185	-0.013	0.0611	-0.0169	0.0249	-0.0792	-0.0368	-0.018	0.1651	-0.0009	0.0304	0.1035	0.0093	0.1352	-48.7459	23.9215	67.5363
7	2.9738	-0.5428	-1.5795	5.3053	5.5206	9.3218	0.0335	0.0992	-0.1017	0.3374	-0.3357	0.4816	0.1754	-0.6572	0.2591	0.2177	0.002	0.0624	0.2276	0.0055	0.1943	-63.5966	26.1105	76.0798
8	2.0847	-0.2488	-0.4104	0.29	0.3706	0.9583	0.019	0.1326	0.1027	0.1131	-0.0061	0.0567	-0.1421	-0.0922	-0.0666	0.2113	0.0252	0.0281	0.0994	0.0165	0.1509	-49.6165	35.4541	64.3556
9	0.996	-0.1371	-0.2928	0.1065	0.1388	1.481	0.0483	-0.001	0.1428	0.0786	0.0086	0.0273	-0.2927	-0.0137	-0.0357	0.192	0.0058	0.0317	0.1119	0.0042	0.1418	-50.8461	32.2379	65.1992
10	3.0844	3.3672	-1.3741	9.5861	-2.2106	3.7735	0.198	-0.2689	0.0971	0.2806	-0.1755	-0.0903	-0.2471	0.2063	-0.0069	0.2212	0.0128	0.0339	0.1868	-0.019	0.1434	-53.3663	33.5555	81.7413
11	2.9105	-0.2669	0.3345	0.5807	-0.1486	0.6367	0.0227	0.3834	-0.1152	-0.0866	-0.0471	-0.2107	0.1246	0.5426	0.0232	0.1669	0.0567	0.0096	0.4237	-0.009	0.1852	-12.6746	15.7795	22.8379
12	1.3733	-0.1408	0.014	1.5433	-0.0238	1.2903	0.0587	0.105	-0.0038	0.0849	-0.0472	-0.0922	0.0079	0.2652	-0.0378	0.1159	0.004	0.0004	0.2281	0.0206	0.1074	-18.8359	21.8955	32.1944
13	2.7791	0.7612	-0.9048	1.2332	-0.4195	1.591	0.0346	-0.0065	-0.0277	0.0356	-0.0703	-0.0813	0.0064	0.2397	0.0239	0.116	0.001	-0.0152	0.1596	0.0083	0.0987	-22.4834	22.4771	42.599
14	1.5487	-0.0096	-0.4343	0.4855	0.1188	1.1908	-0.0255	0.0019	0.1101	-0.0359	-0.0104	-0.047	-0.3311	0.0824	0.0294	0.186	-0.0353	-0.0062	0.1797	0.0301	0.1567	-25.6451	33.758	36.2462
15	1.2975	-0.2724	-0.1965	0.4536	0.2462	1.5769	0.0499	0.1334	0.1787	-0.0212	-0.0394	-0.0429	-0.2216	0.1207	-0.0001	0.1691	-0.0256	-0.0066	0.1985	0.0335	0.1668	-23.4338	30.654	37.7092
16	3.9131	-2.986	1.1296	3.8371	-3.1527	4.369	0.2664	0.6132	0.527	-0.2279	-0.4642	-0.4581	-0.2444	0.494	0.263	0.2292	-0.0269	-0.0029	0.4819	0.1171	0.312	-7.9456	30.0604	30.8355
17	0.8615	-0.1532	0.4958	0.7813	0.066	2.4651	0.0323	0.2611	0.0471	-0.1513	-0.0569	-0.0507	-0.111	0.1692	0.0234	0.1629	0.0134	0.0095	0.3032	0.0337	0.1331	-31.6152	26.5532	10.3541
18	0.8727	1.5932	-0.1078	6.5235	-0.729	1.5617	0.0671	0.1034	-0.0254	0.0265	-0.0511	0.233	0.1566	-0.1507	-0.0416	0.1697	0.0092	-0.0003	0.315	-0.0208	0.1713	-42.3963	15.8934	15.6586
19	0.58	-0.3557	-0.5355	1.0777	0.6867	1.6504	0.0196	0.0283	0.0031	0.0346	-0.0214	-0.0193	-0.0102	-0.1056	-0.0006	0.15	0.0009	-0.0113	0.264	0.0046	0.1455	-46.3552	23.7741	27.9531
20	2.9203	0.6949	1.0743	7.0266	1.0941	1.7126	0.0798	0.1596	-0.0627	-0.2288	-0.4222	0.523	-0.2005	-0.6865	0.3814	0.1602	0.0385	-0.0304	0.4165	-0.0581	0.1545	-52.3565	19.4254	7.873
21	1.1514	-0.2458	0.4606	0.4613	0.4055	1.8269	-0.0076	0.0775	-0.1546	-0.051	-0.0286	0.0086	0.1757	-0.1968	-0.0208	0.1561	-0.0269	0.0031	0.2081	-0.0244	0.1327	-42.3999	10.9501	23.4911
22	0.6781	0.1785	0.0824	1.263	0.1249	0.7405	0.0275	0.0611	-0.0365	0.0693	-0.0434	0.0365	0.0493	-0.1244	0.0196	0.1625	-0.0085	-0.0065	0.2701	-0.0177	0.1445	-45.1229	18.3332	24.8195
23	1.2698	-0.6501	-0.7986	2.4289	1.9136	2.3169	0.0089	0.0344	-0.1549	0.0301	-0.0824	-0.0556	0.5714	0.0755	0.0613	0.235	0.0007	-0.0274	0.2943	-0.0224	0.168	-41.1882	7.3722	18.1543
24	2.6274	-3.2783	2.2364	8.788	-5.2231	5.58	0.1625	0.1913	0.011	-0.3008	-0.2056	-0.1738	0.2781	0.0231	0.0233	0.1691	0.0127	-0.009	0.3537	-0.0488	0.1557	-40.8641	12.7325	5.5989
25	1.3397	-0.5153	0.5363	1.7453	0.1883	2.4453	-0.0204	0.4272	0.4265	-0.0852	0.0163	0.2552	-0.4206	-0.4399	0.018	0.2024	0.0995	0.0289	0.5219	0.1199	0.3797	-79.2511	34.3188	44.9207
26	3.0665	0.2732	-1.1154	1.3602	-0.692	3.0732	0.0957	0.1872	-0.0373	0.1073	-0.0425	0.3822	0.0045	-0.5211	0.0735	0.1661	0.0058	0.0449	0.6089	0.0653	0.3543	-87.5739	24.1827	50.6834
27	1.4571	-0.075	-0.0019	0.89	0.0303	0.0052	-0.0212	0.27	0.128	0.0479	0.0367	0.2385	-0.0868	-0.4512	-0.0337	0.1577	0.0592	0.0258	0.4349	0.0453	0.2561	-77.5846	28.9511	48.6824
28	2.653	-0.9974	-0.0109	3.0639	-0.8058	1.7969	-0.0774	-0.0414	-0.2653	0.1745	0.0706	0.206	0.0851	-0.2482	-0.0317	0.1342	-0.0191	0.0302	0.2781	0.0111	0.2105	-70.9283	18.5017	56.8948
29	2.0609	0.1712	-0.0986	0.8636	0.0595	0.8944	-0.0167	0.1264	0.0027	-0.0478	0.0124	0.0844	-0.008	-0.0946	-0.0301	0.1706	0.0225	0.0223	0.1835	0.0105	0.163	-57.8276	25.7359	52.8877
30	9.4279	5.4546	-3.1026	5.6011	-2.1748	4.016	0.1168	-0.5389	-0.0756	0.4939	-0.1184	0.2266	-0.153	-0.1488	-0.0086	0.2074	0.0272	0.073	0.3571	0.0129	0.232	-72.5201	23.5829	68.8356
31	2.4212	0.1027	-0.6616	0.6583	0.0535	1.728	-0.0519	0.0639	-0.2435	0.0446	0.1021	0.1557	0.198	-0.1143	0.1136	0.1751	-0.019	0.0329	0.2092	0.0079	0.2364	-64.9662	12.8081	54.2956
32	1.9895	-0.1164	-0.1223	0.901	-0.1221	1.1943	-0.0238	0.1462	-0.0721	0.0146	0.0591	0.1053	0.0238	-0.1909	-0.0068	0.156	-0.0042	0.0249	0.2141	0.002	0.1618	-61.6152	20.3852	54.4797
33	2.8692	0.5725	-0.0801	1.9562	-0.3522	1.7158	-0.091	0.1558	-0.6967	-0.0355	-0.12	0.2967	0.3382	-0.3073	0.0653	0.2274	-0.0437	0.0629	0.2766	-0.0141	0.3438	-69.7834	9.7185	55.7596
34	2.9656	0.0427	-0.2832	8.5824	2.1478	2.5867	-0.0205	0.1486	-0.4354	0.1447	-0.0828	0.4263	0.266	-0.5141	0.0587	0.211	-0.0331	0.0607	0.4186	0.0038	0.3674	-80.7113	16.2613	60.5399
35	0.6574	-0.0348	0.3706	0.0407	0.1035	0.5943	-0.0161	0.1741	-0.332	-0.0749	0.0551	0.0882	0.2039	-0.268	0.0153	0.2622	-0.2399	0.0012	0.7139	-0.0455	0.3821	-76.4859	6.6654	32.1951
36	0.7817	0.0341	-0.0721	0.2124	-0.0064	0.0059	0.026	0.4067	0.0492	-0.1413	-0.0102	0.1959	-0.0769	-0.4065	0.0322	0.1926	-0.029	-0.0137	0.8666	0.06	0.3146	-79.1042	21.6849	25.7746
37	0.0069	0.0121	-0.0491	0.0339	-0.1409	0.529	-0.0358	0.3231	-0.1038	-0.1065	0.1273	0.168	0.1019	-0.2346	0.0394	0.1711	-0.1736	-0.0553	0.9707	-0.0078	0.3403	-82.0457	14.3398	25.8647
38	1.2874	0.2841	0.3097	0.6502	0.2907	0.6203	-0.0812	0.4865	0.0144	-0.1471	0.113	0.0733	0.0519	-0.4968	0.0317	0.1821	-0.0506	0.0092	0.594	-0.0015	0.2267	-68.2774	20.4493	27.7172
39	1.4416	-0.1023	1.467	1.0609	-0.0277	1.6644	-0.0116	0.2929	0.0402	0.0237	-0.0327	0.1067	0.0052	-0.2199	0.026	0.127	-0.0254	0.0145	0.3245	-0.0075	0.1445	-54.4711	20.0044	31.6957
40	4.2402	-1.532	3.2974	2.2699	-1.2387	3.6842	-0.0138	0.4721	0.1131	-0.2197	-0.0394	0.0878	-0.0415	0.0999	0.0766	0.1964	-0.0573	-0.053	0.8174	0.011	0.1791	-64.1965	21.4853	11.8919
41	0.4674	-0.3748	0.7569	1.0676	-0.4535	1.3027	0.023	0.3852	0.2074	0.0035	0.098	0.158	-0.1514	-0.2597	0.005	0.1271	0.0261	0.0001	0.4267	0.0778	0.2053	-60.8787	32.4533	29.8362
42	1.0867	0.3962	-0.6246	1.3548	-0.5368	1.0305	-0.0329	0.2958	0.0189	-0.0077	0.1076	0.0861	-0.0183	-0.3966	-0.0711	0.1382	0.009	-0.018	0.3618	0.0097	0.1465	-57.5311	25.2328	29.0506
43	2.4786	-0.2889	0.9058	0.5368	-0.8481	1.4232	-0.0792	0.3396	0.4579	-0.1434	0.0014	0.4639	-0.298	-0.4969	0.0902	0.2137	0.0854	0.0197	0.6273	0.0987	0.3218	-66.1313	34.7598	25.2964
44	3.1291	-0.448	0.1258	1.781	0.1732	0.5078	-0.0762	0.0585	0.1849	-0.0159	0.3076	0.1652	-0.0656	-0.4189	0.0747	0.203	0.0215	-0.0252	0.9398	0.0975	0.3056	-74.5693	27.4372	17.3898

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 55 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 56 through 214 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 215 through 236 )
4	X-RAY DIFFRACTION	4	chain 'B' and (resid 1 through 15 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 16 through 55 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 56 through 131 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 132 through 144 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 145 through 166 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 167 through 214 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 215 through 236 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 1 through 55 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 56 through 103 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 104 through 145 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 146 through 166 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 167 through 214 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 215 through 236 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 1 through 79 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 80 through 103 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 104 through 131 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 132 through 144 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 145 through 166 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 167 through 195 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 196 through 214 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 215 through 236 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid -2 through 22 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 23 through 41 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 42 through 79 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 80 through 103 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 104 through 131 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 132 through 144 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 145 through 166 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 167 through 195 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 196 through 214 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 215 through 236 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 2 through 15 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 16 through 33 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 34 through 55 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 56 through 103 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 104 through 131 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 132 through 145 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 146 through 166 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 167 through 195 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 196 through 214 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 215 through 236 )

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