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

ID or keywords:

Entry

Database: PDB / ID: 6mxb

Title

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

Components

Hypoxanthine-guanine phosphoribosyltransferase, putative

Keywords

TRANSFERASE / 6-oxopurine PRTs / Purine salvage

Function / homology

Function and homology information

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

Biological species

Trypanosoma brucei brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.192 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 / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6mxb.cif.gz	539.6 KB	Display	PDBx/mmCIF format
PDB format	pdb6mxb.ent.gz	441.7 KB	Display	PDB format
PDBx/mmJSON format	6mxb.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	6mxb_validation.pdf.gz	2.1 MB	Display	wwPDB validaton report
Full document	6mxb_full_validation.pdf.gz	2.1 MB	Display
Data in XML	6mxb_validation.xml.gz	55.7 KB	Display
Data in CIF	6mxb_validation.cif.gz	74.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/mx/6mxb ftp://data.pdbj.org/pub/pdb/validation_reports/mx/6mxb	HTTPS FTP

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Related structure data

Related structure data	6mxcC 6mxdC 6mxgC 6ap3 PDB Unreleased entryS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6mxc-3 6ar9-1 6mxc-1 6aqo-1 6aqo-2 6ar9-2 6ri8-d 2e5v-2 4rpo-1 6ar9-3 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

6mxcC

6mxdC

6mxgC

6ap3
PDB Unreleased entryS

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	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (3)

Deposited unit

A: Hypoxanthine-guanine phosphoribosyltransferase, putative

B: Hypoxanthine-guanine phosphoribosyltransferase, putative

C: Hypoxanthine-guanine phosphoribosyltransferase, putative

D: Hypoxanthine-guanine phosphoribosyltransferase, putative

E: Hypoxanthine-guanine phosphoribosyltransferase, putative

F: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

1

A: Hypoxanthine-guanine phosphoribosyltransferase, putative

B: Hypoxanthine-guanine phosphoribosyltransferase, putative

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, putative

E: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

3

D: Hypoxanthine-guanine phosphoribosyltransferase, putative

F: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.113, 107.394, 117.097
Angle α, β, γ (deg.)	90.00, 96.96, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Hypoxanthine-guanine phosphoribosyltransferase, putative 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-XMP / XANTHOSINE-5'-MONOPHOSPHATE / 5-MONOPHOSPHATE-9-BETA-D-RIBOFURANOSYL XANTHINE Mass: 365.213 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₄O₉P
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 606 / 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: 40.72 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 25% PEG 3350, 0.2 M lithium sulfate and 0.1 M Bis-Tris

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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: Dec 6, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 2.19→46.28 Å / Num. obs: 76416 / % possible obs: 99.1 % / Redundancy: 5.5 % / R_pim(I) all: 0.07 / Net I/σ(I): 10.1
Reflection shell	Resolution: 2.19→2.24 Å / Mean I/σ(I) obs: 4.8 / Num. unique obs: 4248 / R_pim(I) all: 0.262

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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: 6AP3

6ap3
PDB Unreleased entry

Resolution: 2.192→39.637 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 22.76 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.223	2000	2.62 %
R_work	0.1847	-	-
obs	0.1857	76387	99.14 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.192→39.637 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10135	0	147	606	10888

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	10524
X-RAY DIFFRACTION	f_angle_d	0.49	14270
X-RAY DIFFRACTION	f_dihedral_angle_d	5.626	7575
X-RAY DIFFRACTION	f_chiral_restr	0.044	1624
X-RAY DIFFRACTION	f_plane_restr	0.002	1805

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 (%)
2.1917-2.2465	0.2852	136	0.2329	5043	X-RAY DIFFRACTION	94
2.2465-2.3072	0.2888	142	0.2219	5280	X-RAY DIFFRACTION	100
2.3072-2.3751	0.2897	142	0.2207	5312	X-RAY DIFFRACTION	100
2.3751-2.4517	0.2258	144	0.2081	5336	X-RAY DIFFRACTION	100
2.4517-2.5394	0.272	143	0.2021	5327	X-RAY DIFFRACTION	100
2.5394-2.641	0.2705	142	0.203	5289	X-RAY DIFFRACTION	100
2.641-2.7612	0.2454	144	0.2024	5339	X-RAY DIFFRACTION	100
2.7612-2.9067	0.2611	144	0.2025	5340	X-RAY DIFFRACTION	100
2.9067-3.0888	0.2126	143	0.1897	5337	X-RAY DIFFRACTION	100
3.0888-3.3271	0.2024	143	0.1819	5333	X-RAY DIFFRACTION	100
3.3271-3.6617	0.1998	144	0.1646	5352	X-RAY DIFFRACTION	100
3.6617-4.1911	0.2057	144	0.1535	5357	X-RAY DIFFRACTION	100
4.1911-5.2784	0.1726	144	0.1491	5375	X-RAY DIFFRACTION	100
5.2784-39.643	0.2104	145	0.192	5367	X-RAY DIFFRACTION	98

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	2.95	-3.6791	-3.4027	8.4067	2.9648	4.3945	-0.3096	-0.0561	-0.3454	0.332	-0.104	0.8061	0.2506	-0.5123	0.298	0.2375	-0.0661	0.0643	0.3344	-0.0472	0.2421	-20.675	-22.5978	-50.7038
2	5.8712	0.3027	-3.0274	7.3423	0.8803	5.6677	0.1116	-0.014	-0.3694	0.1214	-0.2212	0.5299	0.2479	-0.5391	0.0762	0.1118	-0.0503	0.0039	0.1826	-0.0398	0.1794	-18.832	-17.0631	-49.8011
3	5.4966	6.9199	-2.2746	8.6989	-2.9309	1.3223	-0.1068	0.1535	-0.3275	-0.2084	0.0621	-0.2776	0.208	0.09	0.0672	0.2041	0.0118	0.0037	0.1391	-0.0412	0.1517	3.7915	-14.931	-52.9204
4	8.6101	1.4851	1.6299	1.8292	0.2279	8.979	-0.0877	0.0958	0.1013	0.0215	-0.1566	-0.5568	0.0338	0.34	0.1545	0.0993	0.0277	0.0458	0.1574	0.0282	0.3398	23.1276	-1.2958	-45.7122
5	4.9987	0.2954	0.7499	3.7011	-0.9164	2.7808	0.0908	-0.0448	0.1964	-0.1522	-0.0912	-0.109	-0.0339	0.0017	-0.007	0.1067	-0.014	0.0308	0.0907	-0.0152	0.0825	3.9426	-5.9966	-44.0844
6	6.1651	-2.824	0.4923	1.5652	-1.4072	5.7942	-0.0597	-1.0357	0.5765	0.397	-0.0176	0.7581	-0.6197	-0.1106	0.0717	0.3278	-0.0215	0.0841	0.1841	-0.105	0.521	7.0905	7.7608	-42.6196
7	2.5635	2.8973	0.7127	3.2559	0.4396	4.4768	-0.1295	-0.2422	0.6981	-0.1626	0.0254	0.3443	0.287	-0.7244	0.2079	0.1716	0.0272	0.0977	0.1349	-0.0259	0.2753	0.4763	-0.2791	-52.8413
8	4.6925	4.6039	5.4637	6.7908	3.5615	9.0032	0.0555	0.0345	1.1247	0.3637	-0.0152	0.7077	-0.1593	-0.4407	0.0874	0.1961	0.0056	0.0541	0.1899	0.0416	0.3925	3.347	9.9349	-53.0865
9	4.0223	2.5164	0.8821	2.1823	0.8506	0.5507	-0.2903	0.4199	0.219	-0.3636	0.2062	0.1462	-0.2081	0.0617	0.0379	0.1978	-0.0062	-0.0035	0.1789	0.0482	0.1579	-2.6351	-1.8257	-57.9831
10	4.0657	-3.2403	-0.3889	5.6679	1.6548	4.1889	0.0004	-0.037	0.0482	-0.0052	-0.1419	0.3473	-0.2181	-0.2907	0.1259	0.1261	-0.0103	0.0555	0.2016	-0.0151	0.1575	-18.0468	-6.1249	-45.9797
11	7.3756	4.3449	5.531	9.0631	2.0505	7.6799	-0.0034	0.3516	-0.1146	-0.1526	-0.2507	-0.057	0.5356	0.5415	0.2714	0.4018	0.0888	0.161	0.1735	0.0326	0.2522	16.1515	-25.7033	-34.4734
12	7.8916	-1.1552	0.0578	1.1418	0.2546	0.4273	-0.1157	-0.2206	-0.4028	-0.0433	0.01	-0.0004	0.1225	-0.0534	0.0903	0.2157	-0.0139	0.0291	0.117	0.0353	0.1258	1.441	-19.6345	-30.8361
13	5.5735	-1.4414	2.4825	7.3511	-3.3499	5.5902	0.125	-0.3124	-0.1763	-0.1237	0.0596	0.3754	0.0566	-0.3987	-0.0987	0.1037	-0.0041	0.0305	0.2542	-0.02	0.2376	-26.6454	-3.7445	-30.6847
14	6.7243	0.2115	-0.2997	2.6393	-0.1247	2.73	0.13	-0.2063	0.1503	0.1027	-0.0908	-0.0244	-0.01	-0.0575	-0.0505	0.1515	0.0213	0.0233	0.1104	0.0116	0.07	-7.4319	-7.7709	-34.2095
15	4.1611	-2.2915	3.249	1.4039	-2.4125	5.4828	-0.1665	0.3538	0.6895	0.0424	-0.328	-0.2626	-0.4459	0.3742	0.4198	0.2838	0.0095	0.0222	0.2085	-0.021	0.3021	-7.2248	0.8283	-27.585
16	5.3814	-4.0488	6.583	7.0907	-4.1318	9.2439	-0.3699	-0.3215	1.0425	-0.0682	-0.2472	-0.0534	-0.4024	-0.0789	0.6704	0.3861	0.0508	-0.0512	0.2849	-0.0554	0.2809	-6.4727	3.7607	-20.066
17	3.7092	-0.09	0.5066	1.6916	0.3216	1.1065	0.04	-0.4408	-0.0673	0.222	0.0351	0.0277	0.0801	-0.1809	-0.077	0.2244	0.0232	0.013	0.2511	0.0058	0.1105	-1.16	-9.2214	-19.8628
18	3.1563	0.5103	-0.2217	4.748	-1.0496	4.0185	-0.0171	-0.0211	0.3662	0.1266	-0.1426	-0.2828	-0.0762	0.3112	0.1277	0.1519	-0.0201	0.0328	0.1666	0.0353	0.1639	14.6458	-8.7115	-32.8555
19	5.7775	-2.2731	4.4685	5.4241	-2.1353	6.8511	-0.2018	0.2027	0.2331	-0.1483	0.0112	0.5129	-0.5045	-0.5558	0.1673	0.2382	0.1009	0.0068	0.3797	-0.0307	0.3868	-38.7077	-11.5475	-73.9555
20	6.2553	-4.726	7.1889	4.2811	-4.8367	8.4992	-0.4628	-0.3417	0.1711	0.235	0.1829	0.1289	-0.3848	-0.3714	0.2956	0.1639	0.0171	0.032	0.1475	-0.0475	0.1945	-16.2646	-14.3546	-65.3819
21	4.1037	-0.9913	1.5589	2.3535	-0.2454	2.5943	0.0102	0.2148	-0.0608	-0.1663	0.0075	-0.2355	0.0527	0.1413	-0.012	0.1262	0.0044	0.0744	0.104	-0.0132	0.1244	-5.5731	-24.5434	-71.1933
22	1.9501	-0.421	1.4286	4.3563	-0.9206	5.3519	0.0791	0.3107	-0.3302	-0.3575	-0.1	0.6146	0.9929	-0.4767	-0.0659	0.3873	-0.0528	0.0684	0.257	-0.0842	0.3849	-11.207	-37.8049	-74.7618
23	5.8662	-0.5393	-2.2897	0.9055	-0.7596	2.2378	0.2554	0.3929	0.1328	0.1151	-0.0703	0.2632	0.0934	-0.4028	-0.1302	0.2029	0.0432	0.04	0.1804	-0.0786	0.2004	-18.6594	-29.1715	-66.8003
24	3.7204	-3.9762	-3.2545	7.6062	0.6431	7.3114	0.1968	0.401	-1.0926	-0.0347	-0.2267	0.506	0.2247	-0.7109	0.0581	0.2499	-0.0506	0.0441	0.2085	-0.0345	0.2697	-15.3995	-39.3592	-66.2832
25	4.7785	-0.5404	-0.4281	1.0994	0.8939	0.751	0.0065	-0.3064	-0.026	0.3018	0.0215	0.252	0.293	-0.3484	-0.0494	0.1807	-0.0344	0.0679	0.2642	0.039	0.1983	-19.3207	-29.8418	-61.2174
26	6.5407	0.2816	0.774	3.0111	-0.5378	3.9885	0.1877	0.057	-0.5037	0.0004	0.136	0.475	0.2702	-0.0913	-0.2916	0.1544	0.0229	0.036	0.2655	0.0315	0.3186	-31.5213	-23.9666	-72.45
27	2.7515	-0.0451	-2.0328	1.7115	-0.2746	1.6386	-0.2767	0.0018	-0.449	-0.3326	0.0134	0.6827	0.1244	-0.3768	0.276	0.2069	-0.0305	-0.0682	0.3299	0.0343	0.446	-36.8169	-23.5395	-78.0987
28	5.1041	-4.5573	-4.4802	5.9417	1.2432	8.9908	0.1707	0.4654	-0.6069	-0.1122	0.1503	0.8197	0.1373	-0.8634	-0.3295	0.4048	-0.0926	-0.1036	0.3058	0.0335	0.2639	-6.7191	-33.7589	-29.7729
29	5.6637	0.2082	2.9335	0.8992	0.2958	1.9409	-0.145	0.2449	-0.0211	-0.039	0.1924	0.0608	-0.1097	-0.0135	-0.0215	0.2839	-0.0132	0.0426	0.1682	0.0811	0.1486	7.7005	-31.0642	-21.8454
30	7.4502	-0.5452	-3.2829	8.3348	-0.4718	1.9327	0.0244	-0.3141	0.12	0.4326	-0.0105	-0.8747	0.2093	0.4884	0.0319	0.2881	-0.0662	-0.073	0.3687	-0.0418	0.2134	35.4476	-31.2576	-3.3
31	4.119	0.9999	0.8462	2.8399	0.1811	2.37	0.0646	-0.3041	0.097	0.2503	0.029	0.0144	-0.1052	-0.2421	-0.1056	0.2756	0.0085	0.012	0.1595	0.0045	0.1088	17.2078	-35.3744	-5.2086
32	9.821	-4.1985	1.7686	3.6663	-0.5592	0.8326	0.5966	-0.0027	-0.6365	-0.0448	-0.1664	0.4059	-0.3118	-0.117	-0.4112	0.452	0.0254	-0.0251	0.2466	0.0463	0.1891	12.2194	-26.4588	-6.0387
33	7.6743	-8.3301	7.9206	9.6003	-8.3238	8.3878	0.161	-0.1635	0.2687	0.1852	0.0027	0.1297	-0.1248	-0.3089	-0.1434	0.4145	-0.0304	0.0132	0.3226	0.0198	0.1661	13.7082	-24.2475	4.2083
34	4.5051	-0.7362	1.9895	0.7653	-0.4816	1.751	-0.1598	-0.2554	0.427	0.0952	0.0715	-0.1214	-0.413	-0.3005	0.1079	0.3485	0.0675	0.0218	0.1914	-0.0013	0.1957	9.2415	-21.9542	-8.8748
35	0.3719	0.5724	-0.4751	1.3063	-1.0804	3.0672	-0.214	-0.6882	-0.0517	0.1431	0.3169	0.3335	0.0753	-0.531	-0.106	0.2008	-0.0236	0.068	0.3864	0.1075	0.2461	-4.8654	-35.9331	-12.7615
36	9.4955	-1.6084	1.3538	5.5789	1.9833	4.0647	-0.1697	-0.3711	-0.0653	0.1186	-0.0396	-0.1969	0.0766	0.0851	0.1831	0.277	-0.0427	-0.0172	0.1295	0.0527	0.1365	0.3417	-4.8676	-81.2874
37	5.3333	4.0352	4.4332	8.9669	5.7153	4.644	-0.1544	-0.0865	0.3244	-0.4752	-0.0039	0.4111	-0.2157	-0.346	0.2328	0.2888	0.0044	-0.0063	0.2059	0.0559	0.1605	-20.9864	-9.1881	-91.0975
38	6.3321	-0.4076	1.1465	7.6262	1.9326	8.4801	0.012	0.0451	-0.0118	-0.1372	-0.173	1.1991	0.7001	-0.6386	0.0899	0.349	-0.0941	-0.1062	0.5026	-0.0091	0.4517	-39.4166	-25.2657	-95.1805
39	5.4489	1.0141	0.362	2.1082	2.7588	4.3864	-0.0745	0.0525	-0.0107	-0.1083	0.0988	0.0213	0.0309	-0.1795	-0.0175	0.1827	-0.0374	0.0033	0.1682	0.0536	0.1048	-21.6348	-21.045	-86.5494
40	6.5224	2.2269	-3.7552	0.9201	-1.1592	2.7717	0.1622	-0.5487	-0.7478	-0.1424	-0.3322	-0.243	0.409	0.1761	0.16	0.4172	-0.0499	-0.0469	0.2387	0.0214	0.29	-20.6165	-28.3745	-93.5605
41	4.7587	4.1944	2.9217	6.6807	4.0182	2.5145	0.449	-0.0377	-1.106	0.0759	-0.2017	-0.3446	0.2827	0.0579	-0.1608	0.5209	0.0001	0.0017	0.2277	0.0262	0.2298	-17.0146	-31.9069	-101.0166
42	4.6788	1.7764	1.4302	1.3364	0.3747	2.4373	-0.0591	0.2562	-0.1793	-0.2942	0.0913	-0.0639	0.0014	0.0105	-0.04	0.353	-0.018	0.0263	0.1964	0.0036	0.1671	-11.9208	-18.8046	-98.8117
43	3.804	-1.4015	0.9413	6.0536	-1.0908	3.5202	-0.0654	-0.0334	0.0249	-0.1746	-0.1782	-0.3939	-0.004	0.3753	0.2382	0.1642	0.0238	0.0211	0.1733	0.0299	0.1263	-0.0175	-18.6616	-82.2712
44	5.304	-5.7089	6.0944	9.1678	-5.4173	7.5306	-0.057	0.769	0.5584	-0.4161	-0.1398	-0.7468	0.3529	0.6742	0.1927	0.3337	-0.0166	0.0834	0.2856	-0.0027	0.207	34.4864	-48.1682	-25.4404
45	6.3793	1.5399	2.6406	2.8875	-1.3713	8.4411	-0.1968	0.0962	0.0864	-0.0507	0.017	-0.4078	-0.3618	0.2598	0.1692	0.1492	-0.0022	0.0986	0.1935	-0.0614	0.2478	30.7039	-47.9826	-20.6151
46	5.3625	3.8914	-5.8254	2.8488	-4.2333	6.5315	-0.3362	0.4841	0.2104	-0.0278	0.2537	0.13	0.43	-0.3669	0.1559	0.2794	-0.0095	0.0469	0.1995	-0.0666	0.1505	8.6017	-53.7073	-21.2495
47	2.8084	0.822	0.6052	8.3076	-0.8929	0.2715	-0.0892	0.1729	-0.2397	0.5993	-0.0751	1.052	0.1074	-0.824	0.2682	0.2703	-0.0365	0.097	0.8247	0.1546	0.3958	-13.6402	-52.566	-7.2347
48	4.382	1.0687	2.6134	1.3652	0.9878	4.5553	0.0659	0.3007	0.1734	-0.0865	0.0512	0.129	0.0643	-0.3547	-0.1436	0.2278	-0.0474	0.0512	0.3214	0.0332	0.1327	-1.1228	-49.065	-8.235
49	3.8299	1.2695	-1.7895	2.9339	-0.7687	2.5868	0.0656	-0.4686	0.0941	0.2648	0.0088	0.0164	0.0266	-0.1555	-0.0616	0.2523	0.0101	0.0607	0.2271	0.0128	0.1208	4.7606	-47.0426	-6.7533
50	7.5572	-3.0372	-1.5593	2.306	-0.0184	0.6708	0.1809	-0.3243	0.44	-0.2266	0.0104	-0.2976	0.5495	-0.0551	-0.1598	0.5088	-0.0629	0.0594	0.3156	-0.0402	0.2102	10.6756	-56.2061	-6.5264
51	4.3393	-4.8983	-1.456	5.7423	1.643	0.4914	-0.1252	-0.8395	-0.2328	-0.0618	0.2083	0.0375	-0.1438	0.2105	-0.1261	0.3951	0.0007	0.0893	0.3166	0.0327	0.1667	6.9604	-58.6386	2.8861
52	6.6163	-0.7942	-1.1218	1.7262	-0.0783	1.4698	-0.3405	-0.0673	-0.3031	0.153	0.1993	0.0014	0.3937	-0.0761	0.1294	0.3698	0.0494	0.0744	0.16	-0.0032	0.223	14.1561	-60.5749	-8.7902
53	3.4496	0.4949	1.1978	3.959	1.806	7.1283	-0.1593	-0.2078	0.1045	0.1482	0.2585	-0.1983	-0.058	0.6667	-0.1022	0.1695	0.0036	0.0205	0.1867	-0.0298	0.1663	28.7828	-46.5722	-9.2441

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 36 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 37 through 55 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 56 through 79 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 80 through 113 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 114 through 141 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 142 through 153 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 154 through 167 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 168 through 203 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 204 through 233 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 8 through 22 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 23 through 55 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 56 through 79 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 80 through 113 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 114 through 153 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 154 through 167 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 168 through 203 )
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 204 through 234 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 9 through 36 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 37 through 55 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 56 through 113 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 114 through 141 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 142 through 153 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 154 through 167 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 168 through 193 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 194 through 213 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 214 through 233 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 9 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 141 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 142 through 153 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 154 through 167 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 168 through 203 )
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 204 through 233 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 9 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 113 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 114 through 153 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 154 through 167 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 168 through 203 )
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 204 through 233 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 9 through 19 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 20 through 36 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 37 through 55 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 56 through 70 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 71 through 89 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 90 through 141 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 142 through 153 )
51	X-RAY DIFFRACTION	51	chain 'F' and (resid 154 through 167 )
52	X-RAY DIFFRACTION	52	chain 'F' and (resid 168 through 203 )
53	X-RAY DIFFRACTION	53	chain 'F' and (resid 204 through 233 )

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