PDB-6mxc: Crystal structure of Trypanosoma brucei hypoxanthine-guanine-xant...

ID or keywords:

Entry

Database: PDB / ID: 6mxc

Title

Crystal structure of Trypanosoma brucei hypoxanthine-guanine-xanthine phosphoribosyltranferase in complex with GMP

Components

Hypoxanthine-guanine phosphoribosyltransferase

Keywords

TRANSFERASE / 6-oxopurine PRTs / Trypanosoma brucei / Purine salvage

Function / homology

Function and homology information

xanthine phosphoribosyltransferase activity / guanine phosphoribosyltransferase activity / guanine salvage / hypoxanthine metabolic process / hypoxanthine phosphoribosyltransferase activity / GMP salvage / IMP salvage / glycosome / nuclear lumen / phosphate ion binding ...
Similarity search - Function

Biological species

Trypanosoma brucei brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.993 Å

Authors

Teran, D. / Guddat, L.

Citation

Journal: Febs J. / Year: 2019
Title: Crystal structures of Trypanosoma brucei hypoxanthine - guanine - xanthine phosphoribosyltransferase in complex with IMP, GMP and XMP.
Authors: Teran, D. / Dolezelova, E. / Keough, D.T. / Hockova, D. / Zikova, A. / Guddat, L.W.

History

Deposition	Oct 30, 2018	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 24, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Database references / Category: citation Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Oct 11, 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 / 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.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_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_alt_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.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr2_label_alt_id / _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	6mxc.cif.gz	563.9 KB	Display	PDBx/mmCIF format
PDB format	pdb6mxc.ent.gz	461.2 KB	Display	PDB format
PDBx/mmJSON format	6mxc.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6mxc_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	6mxc_full_validation.pdf.gz	2.2 MB	Display
Data in XML	6mxc_validation.xml.gz	64 KB	Display
Data in CIF	6mxc_validation.cif.gz	92.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mx/6mxc ftp://data.pdbj.org/pub/pdb/validation_reports/mx/6mxc	HTTPS FTP

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Related structure data

Related structure data	6mxbC 6mxdC 6mxgC 6ap2 PDB Unreleased entryS C: citing same article (ref.) S: Starting model for refinement
Similar structure data	6mxb-1 6mxb-2 2yba-2 6mxb-3 7dei-2 6a7j-d 6rhx-d 6jl2-1 6zrc-1 2p6f-5 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

6mxbC

6mxdC

6mxgC

6ap2
PDB Unreleased entryS

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (4) #104 - Aug 2008 Selenocysteine Synthase similarity (1)

Deposited unit

A: Hypoxanthine-guanine phosphoribosyltransferase

B: Hypoxanthine-guanine phosphoribosyltransferase

C: Hypoxanthine-guanine phosphoribosyltransferase

D: Hypoxanthine-guanine phosphoribosyltransferase

E: Hypoxanthine-guanine phosphoribosyltransferase

F: Hypoxanthine-guanine phosphoribosyltransferase

hetero molecules

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

1

A: Hypoxanthine-guanine phosphoribosyltransferase

B: Hypoxanthine-guanine phosphoribosyltransferase

hetero molecules

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

2

C: Hypoxanthine-guanine phosphoribosyltransferase

D: Hypoxanthine-guanine phosphoribosyltransferase

hetero molecules

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

3

E: Hypoxanthine-guanine phosphoribosyltransferase

F: Hypoxanthine-guanine phosphoribosyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.021, 107.321, 117.214
Angle α, β, γ (deg.)	90.00, 96.93, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Hypoxanthine-guanine phosphoribosyltransferase Mass: 30638.998 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei brucei (strain 927/4 GUTat10.1) (eukaryote) Strain: 927/4 GUTat10.1 / Gene: Tb10.70.6660 / Production host: Escherichia coli (E. coli) / References: UniProt: Q38CA1
#2: Chemical	ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE Mass: 363.221 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₈P
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1250 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.07 Å³/Da / Density % sol: 40.65 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 25% PEG 3350, 0.2 M lithium sulphate and 0.1 M Bis-Tris pH 5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.9537 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Apr 6, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 1.99→44.744 Å / Num. obs: 102156 / % possible obs: 99.9 % / Redundancy: 5.7 % / R_merge(I) obs: 0.088 / R_pim(I) all: 0.061 / Net I/σ(I): 11.3
Reflection shell	Resolution: 1.99→2.03 Å / Redundancy: 2.8 % / Mean I/σ(I) obs: 3 / Num. unique obs: 4961 / R_pim(I) all: 0.213 / % possible all: 98.7

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Processing

Software

Name	Version	Classification
PHENIX	(1.11.1_2575: ???)	refinement
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 6AP2

6ap2
PDB Unreleased entry

Resolution: 1.993→44.744 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 18.02 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.1997	1999	1.96 %
R_work	0.1524	-	-
obs	0.1533	102113	99.9 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.993→44.744 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10337	0	155	1251	11743

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.013	10812
X-RAY DIFFRACTION	f_angle_d	1.151	14683
X-RAY DIFFRACTION	f_dihedral_angle_d	6.987	9103
X-RAY DIFFRACTION	f_chiral_restr	0.076	1676
X-RAY DIFFRACTION	f_plane_restr	0.007	1863

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 (%)
1.9926-2.0424	0.2471	140	0.1786	7032	X-RAY DIFFRACTION	99
2.0424-2.0977	0.213	143	0.1693	7136	X-RAY DIFFRACTION	100
2.0977-2.1594	0.2144	142	0.1625	7106	X-RAY DIFFRACTION	100
2.1594-2.2291	0.2212	142	0.157	7128	X-RAY DIFFRACTION	100
2.2291-2.3087	0.1953	143	0.1566	7133	X-RAY DIFFRACTION	100
2.3087-2.4012	0.2285	142	0.1544	7145	X-RAY DIFFRACTION	100
2.4012-2.5104	0.2009	144	0.1499	7152	X-RAY DIFFRACTION	100
2.5104-2.6428	0.186	142	0.1534	7148	X-RAY DIFFRACTION	100
2.6428-2.8083	0.2177	143	0.1588	7162	X-RAY DIFFRACTION	100
2.8083-3.0251	0.2053	143	0.1553	7144	X-RAY DIFFRACTION	100
3.0251-3.3295	0.1999	142	0.1556	7158	X-RAY DIFFRACTION	100
3.3295-3.811	0.1712	145	0.1385	7215	X-RAY DIFFRACTION	100
3.811-4.8006	0.1821	143	0.1276	7178	X-RAY DIFFRACTION	100
4.8006-44.7549	0.2029	145	0.1689	7277	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	8.5182	-4.1419	-3.1444	7.8168	2.7451	6.8218	-0.0736	-0.0023	-0.3783	0.1186	-0.096	0.4251	0.2827	-0.4667	0.138	0.1614	-0.06	0.0038	0.1063	0.0187	0.1552	-20.4403	-22.3953	-50.8575
2	3.7196	1.194	0.4969	1.0492	0.2651	0.4011	0.0286	0.0672	-0.0584	0.0112	-0.0074	-0.1006	0.028	-0.0031	-0.0238	0.0983	0.0079	0.0123	0.0733	0.0174	0.0769	4.7024	-8.8737	-47.9328
3	3.5911	-0.7421	-0.0784	4.7214	0.3606	3.1835	0.0971	-0.1552	0.6729	-0.1126	-0.0594	0.2048	-0.4949	-0.3643	-0.0626	0.1455	0.016	0.0085	0.1427	-0.0079	0.2248	3.4081	3.0641	-42.8764
4	3.5046	1.6916	0.6348	1.1804	0.1756	0.6908	-0.0528	0.1942	0.431	-0.1088	0.0797	0.1673	-0.1414	-0.0287	0.0112	0.1375	0.0022	0.0232	0.1048	0.0391	0.1647	3.1494	3.7425	-54.7051
5	1.9025	-1.1017	-0.2443	1.5554	0.9405	2.7533	0.0431	-0.0371	0.0815	-0.0375	-0.0915	0.1226	-0.1124	-0.2	0.0515	0.0846	0.0065	0.0074	0.0981	-0.0038	0.1133	-16.6708	-5.8591	-48.2637
6	5.6597	1.9339	0.9952	8.3479	0.2609	5.9068	0.0862	0.2132	-0.274	0.1111	-0.1338	-0.15	0.3823	0.2494	0.0321	0.2231	0.0704	0.0789	0.173	0.0216	0.2209	16.1367	-25.7653	-34.4334
7	6.1003	-1.1989	-0.8151	0.6886	0.1032	0.6502	-0.1255	-0.0909	-0.3467	0.0112	0.0269	-0.0007	0.0699	0.0126	0.1161	0.1691	-0.02	0.0055	0.1143	0.0405	0.1385	1.3842	-19.4511	-30.7659
8	4.9139	-0.9375	0.6828	3.9786	-0.8158	6.749	-0.0213	-0.4328	-0.1186	0.151	-0.1056	0.1043	0.0078	-0.436	0.0961	0.0761	-0.024	0.0021	0.1855	-0.0135	0.1822	-26.6046	-3.5879	-30.7657
9	2.0623	0.3233	-0.2065	0.3998	0.0854	1.1637	0.0405	-0.117	-0.0449	0.084	-0.0001	-0.0268	0.1016	0.0275	-0.0378	0.1177	0.0113	0.0022	0.1052	0.0155	0.1069	-6.0211	-8.9267	-34.309
10	3.9384	0.009	-0.6717	4.5926	-0.7499	3.5917	0.1395	-0.1365	0.6126	0.2716	-0.1126	-0.4109	-0.4428	0.3206	-0.0489	0.1336	0.0092	0	0.1735	-0.0117	0.2064	-6.946	1.0371	-32.5583
11	3.0094	-0.7431	1.1362	1.0666	-0.5698	2.2494	-0.0236	-0.1874	0.0434	0.1449	-0.039	0.1096	-0.028	-0.0523	0.079	0.1176	0.0025	0.02	0.1317	-0.0332	0.1041	-8.8193	-2.4676	-25.4323
12	4.891	-5.2802	4.9112	7.6744	-2.8331	7.9784	-0.2949	-0.3631	0.6774	0.2022	0.1083	-0.0197	-0.273	-0.1216	0.261	0.2111	-0.0237	-0.017	0.1615	-0.0446	0.1625	-6.4934	3.7744	-20.0887
13	7.1151	-2.1439	0.6782	2.2354	0.1922	3.2817	0.1254	-0.218	0.0205	0.0834	-0.1152	0.088	0.0064	-0.1206	-0.0091	0.1116	-0.0306	0.025	0.1114	0.0126	0.0875	-6.0551	-6.8051	-21
14	5.0453	4.1755	5.157	5.2006	5.3069	7.5509	0.3058	-0.5718	-0.0685	0.5589	-0.1599	-0.2249	0.2781	-0.1954	-0.1264	0.192	0.0136	-0.0234	0.2426	0.0226	0.1243	-3.3667	-7.8588	-15.7779
15	1.6865	0.2014	-0.7	2.4377	-1.9168	2.7712	0.038	-0.0518	0.0818	0.122	-0.1269	-0.1847	-0.1714	0.1781	0.0818	0.1143	-0.0135	-0.0024	0.1198	0.0138	0.1102	13.1182	-9.7067	-30.5956
16	4.1309	3.5053	5.7073	8.5877	3.628	8.1756	-0.1138	-0.5325	0.2029	0.0943	-0.1599	-0.1515	-0.225	-0.5087	0.2477	0.1397	0.0379	-0.0337	0.1943	-0.0029	0.2757	-39.5367	-8.302	-73.7805
17	3.8094	-0.0766	2.4295	4.3564	0.0141	3.3394	-0.0618	0.2034	0.0874	-0.1952	0.0311	0.3054	-0.0568	-0.0986	0.0218	0.1168	0.0167	-0.0164	0.2027	0.0158	0.2905	-37.0412	-13.8067	-74.2931
18	6.5323	-3.4539	5.5976	1.8237	-3.0195	5.0126	-0.2236	-0.1919	0.1342	0.1055	0.1317	0.0155	-0.2223	-0.1718	0.0893	0.1017	-0.0226	0.0197	0.101	-0.0264	0.141	-16.1519	-14.105	-65.4897
19	5.8676	-0.3437	-0.7482	4.2387	-0.2771	5.23	-0.0135	0.1847	-0.0454	-0.057	0.0506	-0.4855	0.3078	0.3722	-0.0302	0.1001	0.0227	0.0115	0.1006	-0.0129	0.1612	5.0965	-26.4757	-67.3959
20	2.1783	-0.0535	1.2144	0.882	-0.4452	1.8252	0.0237	0.017	0.0405	-0.0825	-0.0052	0.1507	-0.0403	-0.0751	-0.0189	0.105	-0.001	0.0142	0.0737	0.0079	0.095	-14.6738	-21.8926	-74.0597
21	2.9277	1.0857	-0.1869	5.3638	-0.6152	2.0005	0.0315	0.1322	-0.4775	0.0455	0.0205	0.2261	0.6966	-0.4104	-0.0563	0.2579	-0.0764	0.0097	0.1903	-0.0255	0.23	-14.4271	-33.4608	-75.1738
22	4.6307	-0.3925	-0.2266	1.1935	-0.3862	0.9497	0.1357	0.1198	-0.057	-0.0874	-0.07	0.0074	0.1163	-0.1234	-0.067	0.1353	0.0056	0.0108	0.0937	-0.0318	0.106	-13.0164	-30.8607	-68.091
23	4.0129	-2.8942	-4.3406	3.3586	1.9214	6.1547	-0.0895	-0.0903	-0.7222	-0.0533	0.0433	0.4269	0.1436	-0.2427	0.0942	0.1576	-0.0326	0.0073	0.1412	0.0344	0.2186	-15.4611	-39.1496	-66.2908
24	5.8022	-2.8649	0.2236	1.8418	0.3155	0.8609	-0.1381	-0.262	0.015	0.1278	0.115	0.0865	0.1944	-0.1057	0.0181	0.138	-0.0227	-0.0023	0.0905	0.0257	0.1099	-16.4185	-30.0062	-63.0675
25	6.7814	4.8971	-0.5135	6.2073	-0.982	4.2144	0.3415	-0.6255	-0.3297	0.8188	-0.3857	0.1784	0.1631	-0.0263	0.0263	0.1545	-0.0126	0.0575	0.1659	0.03	0.1738	-21.4384	-30.458	-59.0076
26	7.4418	2.7878	2.8817	1.787	0.9554	3.3675	0.1754	-0.2155	0.128	0.0645	0.0705	0.3647	0.1704	-0.1227	-0.2263	0.1077	-0.0007	0.0063	0.142	0.0301	0.2483	-31.8118	-23.0694	-65.8649
27	1.3118	-0.0621	-0.7254	1.2894	0.9124	2.8523	-0.1021	0.1743	-0.1364	-0.0976	0.0047	0.4404	0.2487	-0.3034	0.0851	0.1476	-0.0552	-0.0477	0.2002	0.0225	0.2662	-34.9898	-23.9156	-78.6318
28	2.5897	-0.2839	1.3106	6.3099	-0.0439	6.4106	-0.3404	-0.4162	0.2227	0.2941	0.1025	-0.266	-0.3334	0.0654	0.2118	0.1797	-0.0331	-0.0469	0.1055	0.0106	0.1308	0.7863	-0.9226	-80.8027
29	6.7735	2.5206	2.4545	1.639	0.9733	1.6781	-0.108	0.0039	0.0729	-0.0859	0.0455	0.0811	-0.1332	-0.01	0.0889	0.1578	-0.0014	-0.0006	0.1057	0.0322	0.1152	-11.5883	-7.9411	-86.8412
30	6.3469	-1.5421	0.8597	3.295	0.5856	6.5731	-0.0778	0.3266	0.0839	-0.2187	-0.0889	0.5967	0.3641	-0.4649	0.2288	0.2123	-0.0881	-0.0903	0.3007	-0.009	0.3437	-39.4375	-25.1252	-95.295
31	2.76	-0.9217	0.4528	0.5335	-0.4703	1.0971	-0.0525	0.1459	-0.0183	-0.0527	0.0575	0.1067	0.061	-0.0664	-0.0069	0.1436	-0.0376	-0.0287	0.1137	0.0125	0.1245	-20.5764	-19.4051	-86.1835
32	3.6993	1.3193	1.1586	4.7067	0.3759	4.5989	-0.0024	0.2036	-0.5134	-0.0069	-0.0055	-0.402	0.6911	0.3247	0.0516	0.2179	-0.0205	0.0035	0.1992	0.026	0.1819	-22.8916	-30.0193	-90.0587
33	3.2918	1.2139	1.769	1.3669	1.2271	2.0669	0.0411	0.2767	-0.1044	-0.1556	0.0116	0.003	0.1905	0.1173	-0.0532	0.2345	-0.0253	-0.0056	0.1696	0.0141	0.1002	-14.0174	-22.4229	-98.8508
34	2.2656	-1.4691	0.6612	3.8443	-1.3054	1.8559	-0.0592	-0.0429	-0.0546	-0.1346	-0.0495	-0.2144	0.1186	0.1383	0.0951	0.1195	-0.0233	0.0069	0.125	0.0118	0.1182	-0.1546	-18.7348	-82.3098
35	9.4281	1.774	-0.3902	4.6381	-1.3223	5.1042	-0.1118	0.7755	-0.5174	-0.2024	0.1548	0.3937	0.0506	-0.2694	-0.0508	0.259	-0.0201	-0.0495	0.2075	-0.0068	0.1602	-4.8358	-33.8919	-30.2911
36	7.1568	1.3247	-0.9439	1.0775	2.0047	7.2493	-0.0737	-0.0434	-0.1077	-0.1054	0.0139	0.2437	0.1634	-0.4672	0.0915	0.1693	-0.0027	-0.0336	0.1622	0.0761	0.1584	-4.3649	-33.9516	-24.17
37	5.7355	3.9899	5.8596	2.8205	4.0943	5.9828	-0.3511	0.3853	0.1426	-0.1265	0.2368	0.0026	-0.3304	0.2774	0.1509	0.2037	-0.006	0.0153	0.1558	0.0286	0.1367	17.4088	-28.399	-19.915
38	6.6356	-1.0689	-0.9298	5.2448	-0.6025	3.47	-0.1149	0.0548	0.1308	0.116	-0.0284	-0.3558	-0.1589	0.6132	0.1129	0.1849	-0.0295	-0.0371	0.2711	-0.0389	0.1413	35.3933	-30.8376	-3.2291
39	3.566	0.7854	-0.7266	1.2143	-0.4497	0.2787	-0.0727	-0.0828	0.1604	-0.0241	0.1006	0.0299	0.0182	-0.0161	-0.0238	0.1656	0.0125	-0.0044	0.1184	-0.0043	0.1008	15.5778	-35.4167	-10.9396
40	4.4117	0.131	-0.3452	2.5279	-0.4855	4.7543	0.19	-0.7181	0.0995	0.372	-0.0061	0.3782	-0.2272	-0.1163	-0.1964	0.2217	0.014	0.0249	0.1482	-0.0374	0.1513	15.3978	-35.4238	-0.5691
41	1.8911	-1.0776	0.3426	0.6968	-0.1927	0.094	0.0513	-0.0637	0.0067	0.0514	0.0129	0.0351	-0.0541	-0.0131	-0.0529	0.212	0.0064	-0.0176	0.1643	-0.0187	0.1417	17.0002	-27.8278	-2.7524
42	5.3986	-3.7705	5.4705	2.6352	-3.8497	5.5569	0.0541	-0.6802	0.2682	0.3149	0.0163	0.0348	-0.3459	-0.3307	-0.0266	0.3155	0.0217	0.0101	0.2469	-0.0321	0.173	13.5632	-23.9367	4.2869
43	4.4016	-1.1403	2.4644	1.2079	-0.703	2.7845	-0.2901	-0.0499	0.2459	0.1122	0.0904	-0.0322	-0.4676	0.0937	0.1757	0.2073	0.0112	-0.0053	0.1093	-0.0156	0.1357	13.9281	-22.8574	-6.421
44	7.4925	-1.0887	-3.7022	1.5709	-0.4644	3.1502	0.3721	-0.3611	1.046	-0.1314	0.0816	-0.389	-0.6951	-0.1048	-0.4349	0.3064	0.0533	-0.0363	0.1465	-0.0362	0.2617	10.5681	-17.8252	-6.8285
45	1.2099	-0.2549	-0.1381	2.2784	-0.7475	1.8831	-0.1009	-0.1405	-0.0822	0.1982	0.1854	0.254	-0.0727	-0.3221	-0.0923	0.146	0.0392	0.0214	0.188	0.0538	0.1443	-3.6068	-33.5861	-13.0797
46	5.9942	3.2663	2.979	6.9361	2.2217	3.1939	-0.2324	0.4416	0.132	-0.3005	0.0385	-0.2177	0.3873	0.6112	0.0325	0.2369	0.0165	0.0744	0.2737	-0.0057	0.1894	32.8324	-47.7822	-26.2791
47	6.6656	1.73	-1.1646	0.9422	-0.5046	0.7303	-0.1987	0.168	-0.0988	-0.1552	0.1314	-0.0789	0.1019	0.0316	0.0655	0.1924	0.0108	0.0265	0.1075	-0.0331	0.1019	18.7679	-50.9483	-20.8209
48	4.2931	-1.0957	0.6608	6.6583	-0.2042	0.1055	0.1543	0.3013	-0.3598	0.2984	0.0246	0.7592	-0.0548	-0.7096	0.0399	0.1798	-0.0174	0.1001	0.4606	0.1463	0.1975	-13.2938	-52.6641	-7.1571
49	2.2447	0.9975	0.1792	1.1781	0.2055	2.3023	0.0324	-0.0035	-0.0045	-0.0229	0.0711	0.0282	0.0163	-0.1968	-0.0964	0.1507	0.0251	0.021	0.1197	0.0196	0.1034	3.5169	-47.5839	-11.5366
50	4.4003	0.0784	-0.2648	2.986	-0.7072	5.2616	0.1413	-0.7764	-0.1299	0.6448	0.0461	-0.2942	0.3067	0.1476	-0.1338	0.2687	0.0091	-0.0221	0.1857	0.011	0.1551	7.0596	-47.6182	-1.0575
51	4.2417	-0.497	-0.5943	0.9091	-0.167	0.1655	-0.169	-0.0918	-0.2569	0.0518	0.1564	0.0261	0.1826	-0.0488	0.0092	0.2135	0.0043	0.0455	0.2003	0.0427	0.116	5.5164	-54.4973	-4.1791
52	3.7258	-1.6859	-2.94	0.9005	1.4443	2.4251	-0.0502	-0.831	-0.4076	-0.0005	0.0422	-0.1349	0.1002	0.1719	0.0152	0.3388	0.0263	0.0224	0.257	0.0887	0.1895	7.293	-58.5364	3.2791
53	3.9247	-0.2707	-0.1415	0.908	-0.2473	1.0244	-0.3031	-0.169	-0.4846	0.0388	0.145	-0.065	0.4136	0.0319	0.1268	0.2513	0.0395	0.0333	0.1219	0.0121	0.1855	14.5083	-60.3136	-8.5638
54	1.4737	0.0316	0.1392	2.4417	1.8186	3.4105	-0.0696	-0.2224	0.0409	0.2367	0.2464	-0.2109	0.2214	0.5053	-0.1406	0.1475	0.0458	-0.0067	0.1851	-0.0319	0.1618	28.9176	-46.0072	-8.8787

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 8 through 19 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 20 through 102 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 103 through 135 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 136 through 193 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 194 through 234 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 8 through 22 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 23 through 55 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 56 through 79 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 80 through 102 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 103 through 135 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 136 through 153 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 154 through 167 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 168 through 183 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 184 through 193 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 194 through 234 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 8 through 22 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 23 through 36 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 37 through 55 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 56 through 79 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 80 through 102 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 103 through 135 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 136 through 153 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 154 through 167 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 168 through 183 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 184 through 193 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 194 through 203 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 204 through 234 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 8 through 19 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 20 through 55 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 56 through 79 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 80 through 102 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 103 through 141 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 142 through 203 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 204 through 234 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 8 through 19 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 20 through 36 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 37 through 55 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 56 through 79 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 80 through 102 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 103 through 135 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 136 through 153 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 154 through 167 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 168 through 183 )
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 184 through 193 )
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 194 through 234 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 8 through 19 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 20 through 55 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 56 through 70 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 71 through 102 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 103 through 135 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 136 through 153 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 154 through 167 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 168 through 203 )
54	X-RAY DIFFRACTION	54	chain 'F' and (resid 204 through 234 )

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