PDB-4rhu: Crystal structures of Mycobacterium tuberculosis 6-oxopurine phos...

ID or keywords:

Entry

Database: PDB / ID: 4rhu

Title

Crystal structures of Mycobacterium tuberculosis 6-oxopurine phosphoribosyltransferase which is a potential target for drug development against this disease

Components

Hypoxanthine-guanine phosphoribosyltransferase Hpt

Keywords

transferase/transferase inhibitor / 6-oxopurine phosphoribosyltransferase / purine salvage pathway / hypoxanthine-guanine phosphoribosyltransferase / acyclic nucleoside phosphonate inhibitor / transferase-transferase inhibitor complex

Function / homology

Function and homology information

IMP biosynthetic process / purine-containing compound salvage / hypoxanthine phosphoribosyltransferase / guanine phosphoribosyltransferase activity / guanine salvage / hypoxanthine metabolic process / hypoxanthine phosphoribosyltransferase activity / GMP salvage / IMP salvage / GMP biosynthetic process ...
Similarity search - Function

Biological species

Mycobacterium tuberculosis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.573 Å

Authors

Eng, W.S. / Hockova, D. / Spacek, P. / West, N.P. / Woods, K. / Naesens, L.M.J. / Keough, D.T. / Guddat, L.W.

Citation

Journal: J.Med.Chem. / Year: 2015
Title: First Crystal Structures of Mycobacterium tuberculosis 6-Oxopurine Phosphoribosyltransferase: Complexes with GMP and Pyrophosphate and with Acyclic Nucleoside Phosphonates Whose Prodrugs Have ...
Authors: Eng, W.S. / Hockova, D. / Spacek, P. / Janeba, Z. / West, N.P. / Woods, K. / Naesens, L.M. / Keough, D.T. / Guddat, L.W.

History

Deposition	Oct 3, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 20, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jun 24, 2015	Group: Database references
Revision 1.2	Sep 20, 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 / struct_site 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_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.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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4rhu.cif.gz	432.2 KB	Display	PDBx/mmCIF format
PDB format	pdb4rhu.ent.gz	358.3 KB	Display	PDB format
PDBx/mmJSON format	4rhu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4rhu_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	4rhu_full_validation.pdf.gz	2.2 MB	Display
Data in XML	4rhu_validation.xml.gz	41.7 KB	Display
Data in CIF	4rhu_validation.cif.gz	52.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/rh/4rhu ftp://data.pdbj.org/pub/pdb/validation_reports/rh/4rhu	HTTPS FTP

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Related structure data

Related structure data	4rhtC 4rhxSC 4rhyC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5kny-d 5knp-d 4rhy-d 4lyy-d 1p19-3 3kb8-d 1yfz-1 5knq-d 3h83-d 1j7j-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) 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	#151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (7)

Deposited unit

A: Hypoxanthine-guanine phosphoribosyltransferase Hpt

B: Hypoxanthine-guanine phosphoribosyltransferase Hpt

C: Hypoxanthine-guanine phosphoribosyltransferase Hpt

D: Hypoxanthine-guanine phosphoribosyltransferase Hpt

E: Hypoxanthine-guanine phosphoribosyltransferase Hpt

F: Hypoxanthine-guanine phosphoribosyltransferase Hpt

hetero molecules

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

1

A: Hypoxanthine-guanine phosphoribosyltransferase Hpt

B: Hypoxanthine-guanine phosphoribosyltransferase Hpt

C: Hypoxanthine-guanine phosphoribosyltransferase Hpt

D: Hypoxanthine-guanine phosphoribosyltransferase Hpt

hetero molecules

defined by author
90.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Hypoxanthine-guanine phosphoribosyltransferase Hpt

F: Hypoxanthine-guanine phosphoribosyltransferase Hpt

hetero molecules

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

Unit cell

Length a, b, c (Å)	94.691, 94.691, 335.519
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	170
Space group name H-M	P6₅

#1: Protein	Hypoxanthine-guanine phosphoribosyltransferase Hpt Mass: 22140.918 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium tuberculosis (bacteria) / Strain: ATCC 25618 / H37Rv / Gene: P425_03767, RVBD_3624c / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: I6YCM5, UniProt: P9WHQ9*PLUS
#2: Chemical	ChemComp-3QE / {[(2R)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) Mass: 441.271 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₂H₂₁N₅O₉P₂
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#4: Chemical	ChemComp-45T / {[(2S)-3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)propane-1,2-diyl]bis(oxyethane-2,1-diyl)}bis(phosphonic acid) Mass: 441.271 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₂H₂₁N₅O₉P₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 84 / 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: 3.27 Å³/Da / Density % sol: 62.37 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 0.1 M potassium sodium tartrate, 0.1 M imidazole pH 8.0, 0.7 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95369 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Feb 25, 2014
Radiation	Monochromator: None / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95369 Å / Relative weight: 1
Reflection	Resolution: 2.57→47.35 Å / Num. all: 53699 / Num. obs: 53590 / % possible obs: 100 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0
Reflection shell	Resolution: 2.57→2.65 Å / Redundancy: 4 % / R_merge(I) obs: 0.772 / Mean I/σ(I) obs: 2.4 / R_sym value: 0.421 / % possible all: 98.6

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASES		phasing
PHENIX	(phenix.refine: 1.8.2_1309)	refinement
XDS		data reduction
SCALA		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4RHX

4rhx

Resolution: 2.573→47.346 Å / SU ML: 0.39 / σ(F): 1.38 / Phase error: 31.71 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2983	1978	3.69 %
R_work	0.2304	-	-
obs	0.2329	53576	99.78 %
all	-	53576	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.573→47.346 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8198	0	176	84	8458

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	8527
X-RAY DIFFRACTION	f_angle_d	0.607	11571
X-RAY DIFFRACTION	f_dihedral_angle_d	12.81	3173
X-RAY DIFFRACTION	f_chiral_restr	0.023	1350
X-RAY DIFFRACTION	f_plane_restr	0.003	1461

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 (%)
2.5733-2.6377	0.3186	142	0.2576	3657	X-RAY DIFFRACTION	98
2.6377-2.709	0.3854	137	0.2754	3689	X-RAY DIFFRACTION	100
2.709-2.7887	0.3693	142	0.2781	3695	X-RAY DIFFRACTION	100
2.7887-2.8787	0.3577	143	0.2855	3662	X-RAY DIFFRACTION	100
2.8787-2.9816	0.3551	141	0.2651	3679	X-RAY DIFFRACTION	100
2.9816-3.1009	0.3345	146	0.2522	3673	X-RAY DIFFRACTION	100
3.1009-3.242	0.3146	143	0.2398	3694	X-RAY DIFFRACTION	100
3.242-3.4129	0.305	135	0.2298	3686	X-RAY DIFFRACTION	100
3.4129-3.6267	0.3119	142	0.2353	3707	X-RAY DIFFRACTION	100
3.6267-3.9065	0.2755	142	0.2166	3680	X-RAY DIFFRACTION	100
3.9065-4.2994	0.2785	138	0.205	3720	X-RAY DIFFRACTION	100
4.2994-4.921	0.2604	139	0.1915	3679	X-RAY DIFFRACTION	100
4.921-6.1978	0.2702	149	0.2266	3671	X-RAY DIFFRACTION	100
6.1978-47.3535	0.3016	139	0.2445	3706	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	7.1048	-3.1495	0.8141	4.5281	0.091	3.2376	-0.6283	-0.8601	0.074	1.0655	0.313	0.0143	0.0543	-0.6995	0.3445	0.78	-0.1015	0.0077	0.6263	0.0699	0.358	36.3515	5.5579	9.5456
2	0.839	-0.9684	1.5265	2.8601	-0.2965	7.7981	-0.0651	-0.1592	0.1145	0.2107	-0.1074	-0.3028	-0.2913	-0.3314	0.0708	0.5365	-0.1239	0.0725	0.479	0.0905	0.4925	49.289	5.5149	-7.1627
3	8.7948	2.612	-3.8588	4.5189	-2.3332	7.3944	0.2177	0.6977	-0.2252	-0.4721	-0.0254	-0.2233	0.8317	-0.5318	-0.1498	0.6568	0.0236	0.0666	0.4589	0.0309	0.438	43.4726	-4.7057	-7.1095
4	7.1042	-2.5816	-1.4444	5.1755	0.2602	0.8144	0.0073	0.3572	0.0081	0.2244	-0.0403	0.5477	0.527	-0.6911	0.0483	0.6269	-0.0758	0.077	0.7082	0.0419	0.3451	27.6689	6.0748	1.3169
5	3.9411	0.4486	-0.7866	2.4047	-0.5795	2.805	-0.3585	-1.8738	-0.3271	0.3232	0.3641	-0.031	-0.4187	0.2862	0.1284	0.8095	-0.0028	0.1695	0.7403	0.0404	0.4388	50.7563	21.8531	9.6066
6	6.6748	1.5445	-3.0367	3.4888	-2.925	4.2304	0.2133	0.1235	-0.1053	0.3434	-0.1139	0.2048	-0.4669	-0.2798	-0.1049	0.6315	0.0676	0.0843	0.4876	0.0426	0.3654	36.4765	21.5692	-1.7607
7	2.164	0.7835	0.4639	1.4314	0.7224	1.9721	0.2175	0.3197	0.3969	-0.0833	0.0192	-0.0441	-0.6114	0.0795	-0.0533	0.6986	0.0286	0.109	0.5064	0.1033	0.4539	42.2827	29.0637	-8.2761
8	9.4166	-5.0801	0.3361	6.2632	-0.076	0.819	0.1818	0.1594	0.0527	-0.2296	-0.0406	-0.363	-0.3106	-0.0685	-0.0571	0.5719	-0.0462	0.0809	0.5337	0.0413	0.3458	61.0672	19.764	0.8992
9	4.2803	2.5448	2.2503	4.9501	1.2817	3.1867	-0.2969	0.6994	-0.0158	-0.6237	0.3984	-0.1042	-0.1579	-0.0071	-0.111	0.6568	0.2239	0.0542	0.7942	0.0949	0.3609	32.743	21.7004	-50.5291
10	7.8268	-1.0158	6.8759	9.5339	4.3007	9.2719	-0.5832	0.7623	0.7191	0.3164	0.4381	-1.8498	-1.5423	2.8166	0.0257	0.7392	-0.2594	0.0658	0.9938	0.12	0.876	54.2359	35.1857	-41.4323
11	0.3078	-0.272	-0.9733	3.4795	0.2519	6.7003	-0.1724	0.1757	-0.2225	0.0417	0.0831	-0.3202	0.4044	-0.2245	0.0693	0.4202	0.1042	0.0427	0.537	0.0421	0.4292	43.3869	22.6174	-33.9486
12	5.1928	1.2656	3.0917	2.3483	1.2407	2.6239	-0.0816	-0.2857	0.0293	0.0908	0.1152	-0.076	-0.3239	-0.3063	-0.0011	0.5939	0.108	0.0163	0.5023	0.0642	0.3858	34.8563	31.0939	-34.5541
13	5.6191	0.2228	0.7063	9.0852	-1.6539	6.0612	-0.0463	-0.1578	-0.1549	0.359	0.2286	0.4625	0.2612	-1.066	-0.2213	0.5299	0.0218	0.0456	0.685	0.0756	0.3639	25.4724	14.6881	-42.5716
14	3.4814	3.1206	-3.0912	8.9031	-1.6226	5.7894	-0.4916	1.3392	-0.3008	-0.9391	0.6613	-0.2983	-0.004	-0.1003	0.102	0.9876	0.0687	0.2144	0.6148	-0.0468	0.5223	50.1149	7.696	-52.8787
15	1.9755	3.1895	-3.3943	1.9914	-2.412	7.0174	0.4583	-0.8049	-0.8464	-1.5664	0.3442	2.1487	-0.0723	-2.3038	0.2727	0.3732	-0.1514	-0.0839	1.2255	0.0301	1.1097	31.1213	-4.9433	-42.929
16	2.7933	-1.2991	2.7931	2.2711	0.5407	5.6506	-0.0208	0.0506	-0.0623	-0.1215	-0.0457	0.0505	-0.0023	0.1558	0.1183	0.6005	0.0918	0.0497	0.4805	0.0809	0.3995	41.9689	6.7565	-35.0684
17	4.1074	-3.2234	2.833	2.8803	-0.7963	6.9945	1.1463	0.0054	0.3356	-0.2046	-0.9767	-0.2851	0.4441	0.8458	-0.0928	0.7638	0.0822	0.0043	0.6231	0.1659	0.4679	50.33	1.721	-38.8311
18	7.1159	5.1369	-7.1788	3.7283	-5.2982	7.403	0.5782	-0.435	-1.6025	0.7657	-0.5449	-0.4803	0.3611	0.3084	-0.0721	1.1091	0.2062	-0.0108	0.519	0.0829	0.6035	49.4055	-1.5923	-29.3571
19	7.0769	4.2041	-5.7831	6.7564	-3.6967	7.3139	-0.2783	-0.2063	-1.3098	-0.1812	-0.3108	-1.2843	0.6591	0.5727	0.4725	0.6144	0.1475	0.1615	0.5475	0.0758	0.7684	51.5951	-2.6357	-40.9549
20	6.3127	1.8639	-2.0625	2.9433	1.474	5.1675	0.2812	-0.0561	-0.309	-0.4045	-0.0546	-0.8623	-0.0142	1.1772	-0.0683	0.6828	0.1122	0.116	0.7659	0.0386	0.4915	57.8005	11.0429	-44.5777
21	5.8797	-1.3174	-0.0512	3.5337	-2.9616	6.6563	0.1208	0.6443	0.8402	-0.0547	-0.3608	-0.3232	-0.3562	0.2421	0.4245	0.6306	-0.1116	0.0618	0.4663	0.012	0.4039	-1.2257	28.7845	-30.2539
22	5.3675	-3.6406	-1.2655	8.1701	0.4506	7.0293	-0.3509	-0.1344	-0.1742	0.8777	0.2178	0.1133	0.9022	-0.3091	0.1849	0.6588	-0.1206	0.1297	0.5498	0.0105	0.3498	-13.5307	17.9058	-24.1226
23	5.4399	-0.4805	0.3596	3.6998	-0.1901	4.7883	-0.052	0.2349	-0.3353	-0.3069	-0.0295	0.0297	1.053	-0.8126	0.1557	0.75	-0.2334	0.0226	0.701	0.0336	0.3929	-13.6162	15.2892	-35.6552
24	5.0442	-2.3463	1.2849	4.7918	-1.4569	8.3942	0.0399	0.0336	0.0672	-0.1991	0.0241	-0.4717	0.861	1.6022	0.0124	0.6047	-0.0166	0.128	0.8161	0.0679	0.5122	8.1474	18.5154	-30.559
25	3.0661	4.0707	4.763	8.6114	4.6705	8.3511	0.5619	0.6303	1.1702	-0.4142	-0.0595	-0.3107	-0.0658	-0.5903	-0.3239	0.745	0.0196	0.2908	0.5677	0.0759	0.7673	-20.462	33.3585	-10.9583
26	5.3387	-4.5064	2.2586	4.1131	-1.4102	7.2618	0.1459	0.1887	1.3412	1.2882	-0.1392	-0.822	0.2759	1.1152	0.2974	0.8341	-0.2304	0.0523	0.7172	-0.073	0.6218	2.0237	29.6786	-7.6339
27	8.3619	1.2847	4.977	5.471	-2.1218	8.6094	0.801	0.6133	0.2024	-0.3316	-0.8505	-0.4425	0.6198	0.8278	0.0044	0.7058	0.0186	0.0836	0.8283	0.0272	0.4182	3.0171	15.4949	-12.5106
28	7.0598	4.0296	-1.8203	8.4121	-0.6859	8.1148	0.0603	-0.3031	-0.0246	-0.0383	-0.4391	0.0701	0.7698	1.2511	0.3336	0.5576	-0.0012	0.0467	0.8176	0.1012	0.3932	-0.522	18.4158	-15.0868
29	8.9512	4.4652	4.5556	8.1468	1.0452	5.3341	0.2914	-0.0321	-0.3054	-0.2675	-0.3025	-0.0498	1.2722	0.7251	0.0153	0.9739	0.1625	0.1138	0.5031	0.1114	0.6267	-3.4563	3.7239	-12.1617
30	3.0078	-2.7446	4.2647	3.345	-4.2446	6.2893	0.8149	0.7358	0.0317	-0.4766	-0.9189	-0.1278	0.2256	1.3154	-0.0585	0.8332	0.0282	0.1414	0.7183	-0.0561	0.6124	-4.2959	15.9048	-4.6712
31	6.1112	-4.2434	-5.6678	8.8066	6.4569	6.7561	-1.0368	-0.2119	-2.0014	-0.4474	0.2561	0.2568	1.7336	1.0265	0.6872	1.1668	0.0582	0.0379	0.7705	0.1334	0.6167	-3.2122	5.6031	-3.3047
32	4.9399	-0.59	-3.8154	3.2094	3.274	5.6815	0.0519	-1.5496	-0.465	-0.1345	0.0962	0.4189	-0.1927	1.5	-0.0563	0.5514	-0.0178	0.0551	0.8854	0.0718	0.3949	-1.0728	16.48	-1.439
33	7.0797	-2.1524	-2.22	1.873	-2.5892	9.451	-1.0661	-0.8703	-0.5991	1.5506	-0.2685	-0.5806	-0.3731	1.3095	1.2138	1.229	-0.0639	0.085	0.8547	0.1245	0.4758	-2.1651	17.722	3.8344
34	5.2244	-2.0935	-0.2292	5.2736	-3.0764	2.2949	0.4514	-1.5943	0.3962	0.9407	0.8325	-0.3227	0.1479	0.4252	-1.0531	0.8217	-0.2617	0.1402	0.6539	-0.2162	0.636	-14.1812	25.9805	0.0795
35	6.6621	-1.1064	-2.5471	4.6742	-1.9984	6.1052	0.3989	0.324	0.1043	-0.0365	-0.0969	0.3905	-0.1877	-0.2164	-0.2731	0.5282	-0.0577	0.0256	0.3456	-0.0034	0.375	-21.3012	25.7279	-10.9179

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 14 through 47 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 48 through 116 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 117 through 168 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 169 through 202 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 16 through 47 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 48 through 92 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 93 through 169 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 170 through 202 )
9	X-RAY DIFFRACTION	9	chain 'C' and (resid 18 through 47 )
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 48 through 58 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 59 through 116 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 117 through 169 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 170 through 199 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 21 through 47 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 48 through 58 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 59 through 116 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 117 through 128 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 129 through 141 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 142 through 159 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 160 through 199 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 17 through 48 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 49 through 110 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 111 through 168 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 169 through 202 )
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 17 through 29 )
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 30 through 47 )
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 48 through 68 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 69 through 91 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 92 through 116 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 117 through 128 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 129 through 141 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 142 through 157 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 158 through 168 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 169 through 176 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 177 through 202 )

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