PDB-6ar9: Crystal structure of hypoxanthine-guanine-xanthine phosphorybosyl...

ID or keywords:

Entry

Database: PDB / ID: 6ar9

Title

Crystal structure of hypoxanthine-guanine-xanthine phosphorybosyltranferase in complex with [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

Components

(Hypoxanthine-guanine phosphoribosyltransferase, putative

) x 2

Keywords

TRANSFERASE / Purine salvage /

acyclic nucleoside phosphonates

Function / homology

Function and homology information

xanthine phosphoribosyltransferase activity / guanine salvage / hypoxanthine metabolic process / GMP salvage / guanine phosphoribosyltransferase activity /

hypoxanthine phosphoribosyltransferase activity / IMP salvage /

glycosome /

phosphate ion binding / magnesium ion binding ...
Similarity search - Function

Biological species

Trypanosoma brucei brucei (eukaryote)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.28 Å

Authors

Teran, D. / Gudday, L.W.

Citation

Journal: PLoS Negl Trop Dis / Year: 2018
Title: Evaluation of the Trypanosoma brucei 6-oxopurine salvage pathway as a potential target for drug discovery.
Authors: Dolezelova, E. / Teran, D. / Gahura, O. / Kotrbova, Z. / Prochazkova, M. / Keough, D. / Spacek, P. / Hockova, D. / Guddat, L. / Zikova, A.

History

Deposition	Aug 21, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 14, 2018	Provider: repository / Type: Initial release
Revision 1.1	Oct 4, 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 / struct_conn_type Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _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 / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Revision 1.2	Nov 15, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6ar9.cif.gz	540.7 KB	Display	PDBx/mmCIF format
PDB format	pdb6ar9.ent.gz	442.9 KB	Display	PDB format
PDBx/mmJSON format	6ar9.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/ar/6ar9 ftp://data.pdbj.org/pub/pdb/validation_reports/ar/6ar9	HTTPS FTP

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Related structure data

Related structure data	6apsC 6aptC 6apuC 6apvC 6aqoC 6ap3 PDB Unreleased entryS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6mxb-1 6mxb-2 2e5v-1 6mxb-3 2xyi-d 6aqo-1 3ox3-d 2e5v-2 4a2g-d 6aqo-2 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

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

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

1

A: Hypoxanthine-guanine phosphoribosyltransferase, putative

D: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

2

B: Hypoxanthine-guanine phosphoribosyltransferase, putative

C: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

3

E: Hypoxanthine-guanine phosphoribosyltransferase, putative

F: Hypoxanthine-guanine phosphoribosyltransferase, putative

hetero molecules

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

Unit cell

Length a, b, c (Å)	61.309, 107.338, 117.354
Angle α, β, γ (deg.)	90.00, 96.61, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Hypoxanthine-guanine phosphoribosyltransferase, putative / Mass: 30654.998 Da / Num. of mol.: 5 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: Protein	Hypoxanthine-guanine phosphoribosyltransferase, putative / Mass: 30638.998 Da / Num. of mol.: 1 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
#3: Chemical	ChemComp-3L4 / [(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid Mass: 438.270 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₂H₂₀N₆O₈P₂
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 622 / 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: 2.14 Å³/Da / Density % sol: 42.41 %
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
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX1 / Wavelength: 0.95369 Å
Detector	Type: ADSC QUANTUM 270 / Detector: CCD / Date: Feb 28, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.95369 Å / Relative weight: 1
Reflection	Resolution: 2.28→48.75 Å / Num. obs: 68796 / % possible obs: 99.9 % / Redundancy: 7.6 % / R_pim(I) all: 0.043 / Net I/σ(I): 12.4
Reflection shell	Resolution: 2.28→2.33 Å / Redundancy: 7.3 % / Mean I/σ(I) obs: 2 / Num. unique all: 4561 / R_pim(I) all: 0.309 / % possible all: 98.6

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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: 2.28→44.762 Å / SU ML: 0.27 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.64 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2176	1999	2.91 %
R_work	0.1759	-	-
obs	0.1771	68745	99.87 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.28→44.762 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10083	0	175	623	10881

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.003	10519
X-RAY DIFFRACTION	f_angle_d	0.52	14247
X-RAY DIFFRACTION	f_dihedral_angle_d	8.867	8847
X-RAY DIFFRACTION	f_chiral_restr	0.045	1593
X-RAY DIFFRACTION	f_plane_restr	0.003	1797

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 (%)
2.2801-2.3371	0.2977	140	0.2452	4693	X-RAY DIFFRACTION	99
2.3371-2.4003	0.2807	142	0.2172	4733	X-RAY DIFFRACTION	100
2.4003-2.4709	0.2884	143	0.2037	4775	X-RAY DIFFRACTION	100
2.4709-2.5507	0.2343	143	0.1979	4759	X-RAY DIFFRACTION	100
2.5507-2.6418	0.2836	141	0.1985	4711	X-RAY DIFFRACTION	100
2.6418-2.7476	0.2433	143	0.2026	4786	X-RAY DIFFRACTION	100
2.7476-2.8726	0.27	143	0.2038	4749	X-RAY DIFFRACTION	100
2.8726-3.024	0.2463	142	0.1955	4760	X-RAY DIFFRACTION	100
3.024-3.2134	0.2128	143	0.189	4756	X-RAY DIFFRACTION	100
3.2134-3.4615	0.2483	144	0.1751	4797	X-RAY DIFFRACTION	100
3.4615-3.8096	0.1829	142	0.1566	4781	X-RAY DIFFRACTION	100
3.8096-4.3605	0.1727	144	0.1427	4790	X-RAY DIFFRACTION	100
4.3605-5.4922	0.1788	144	0.1419	4796	X-RAY DIFFRACTION	100
5.4922-44.7711	0.1913	145	0.1787	4860	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	8.2717	-3.7613	-0.9642	2.1584	2.147	9.1198	-0.4417	0.2824	-0.1826	0.2708	0.1419	0.1502	0.4415	-0.4052	0.377	0.3321	-0.0155	0.0612	0.2945	-0.0043	0.3144	-21.0598	-21.8232	-51.0895
2	6.4694	2.3476	0.3739	2.5075	0.3546	0.9514	-0.0782	0.2348	-0.5448	-0.0398	0.012	-0.1268	0.119	-0.2107	0.0725	0.2278	0.0443	-0.0223	0.192	-0.0142	0.166	-6.7884	-15.1676	-51.8235
3	8.2398	1.1168	1.582	1.5157	0.5481	5.8105	-0.0166	0.1558	0.1346	0.0155	0.0502	-0.2544	0.0112	0.3639	-0.0764	0.2224	0.0142	0.0352	0.1784	0.0213	0.399	22.7203	-0.5695	-45.9366
4	4.143	1.4798	-0.415	1.5553	-0.2453	2.7408	-0.031	0.1473	0.193	-0.1549	-0.0471	0.0892	-0.0091	-0.1105	0.0625	0.2176	0.0321	0.0084	0.195	-0.0135	0.233	1.5127	-5.9338	-44.7708
5	4.2276	0.8771	0.9861	3.3543	-0.95	4.3222	0.1711	0.0233	0.3084	0.1122	-0.1795	0.2018	-0.1231	-0.2875	0.0306	0.147	-0.0085	-0.0077	0.1824	-0.0053	0.2359	6.9405	-4.1575	-43.6002
6	2.3289	0.1627	2.1814	1.7963	-1.3177	4.2076	0.0372	-0.2669	0.7449	0.3632	-0.121	0.674	-1.0201	-0.6702	0.1034	0.4065	0.0872	0.0794	0.2964	-0.0647	0.525	6.5081	8.3934	-42.7715
7	7.1352	3.2787	2.0026	1.583	1.2551	2.5391	0.1512	0.0337	0.3333	-0.2474	-0.1859	-0.1113	0.0262	-0.1862	0.123	0.2889	0.0162	0.0086	0.1712	-0.0162	0.3251	0.2209	0.1151	-52.5115
8	4.9475	5.8973	4.3324	7.9739	4.5516	4.2158	-0.1447	0.4412	1.5455	-0.3539	-0.2713	0.5934	-0.3623	-0.1709	0.4489	0.3932	0.0462	0.0328	0.3157	0.0749	0.4852	3.0682	10.6771	-52.9003
9	5.8619	1.3472	1.91	1.1689	1.268	1.4031	-0.2896	0.5745	0.0826	-0.3442	0.2102	0.0898	-0.3216	0.0784	0.0354	0.3214	0.0404	-0.021	0.2336	0.0418	0.222	-3.0628	-1.0359	-58.1204
10	0.9979	-0.7157	-0.7364	3.1894	1.7426	3.7764	-0.0734	-0.1221	0.1975	-0.1553	-0.082	0.4326	-0.3087	-0.3367	0.1378	0.2179	0.0799	-0.036	0.3065	-0.0357	0.2965	-18.5375	-5.2777	-45.8174
11	7.9474	1.1896	5.0895	3.1035	0.4818	6.1717	-0.2837	-0.1279	0.8539	-0.4915	0.0914	0.4352	-0.5488	-0.804	0.292	0.6156	0.2813	-0.0193	0.7085	-0.0777	0.6063	-39.9874	-7.3608	-73.7029
12	4.1158	-0.2962	2.2355	1.9424	-1.0549	3.2846	-0.2176	0.1902	0.4806	0.0519	0.1611	0.3321	-0.3813	-0.4045	0.0745	0.2778	0.087	0.0401	0.3605	-0.0154	0.2972	-26.1234	-13.1212	-69.6406
13	4.0884	-0.5147	2.1704	3.2488	-0.078	3.9075	0.1225	0.1267	-0.1014	-0.1044	-0.1026	-0.1911	0.0555	0.1301	-0.0089	0.169	-0.0072	0.0731	0.1525	-0.0081	0.1508	-5.2449	-23.6674	-70.9208
14	4.9116	-0.1956	0.5582	5.9481	-0.0316	4.2982	-0.0332	0.3524	-0.5251	-0.5398	-0.1685	-0.026	0.467	-0.3163	0.1486	0.2448	0.0007	0.0471	0.247	-0.04	0.2259	-9.1208	-30.2493	-75.1963
15	8.6675	-2.3602	-0.6884	1.4352	0.1551	1.3439	0.0325	0.0984	-0.5362	0.1189	-0.1323	0.285	0.2051	-0.3544	0.081	0.2468	-0.0447	0.0019	0.2917	-0.0167	0.2649	-17.4089	-32.1309	-65.9117
16	2.5505	-0.9226	0.8349	2.1858	-0.2888	1.1409	0.01	-0.1704	-0.1579	-0.0292	0.0421	0.4154	0.1784	-0.5265	-0.0708	0.224	-0.0453	0.0467	0.4515	-0.0006	0.3088	-28.6238	-25.4934	-68.2217
17	2.219	-0.8626	-1.0123	1.8176	0.6213	2.0081	-0.3742	-0.1141	-0.4623	-0.2098	0.0903	0.7167	0.1098	-0.453	0.3081	0.3098	-0.0168	-0.0404	0.6294	0.0121	0.5565	-37.3223	-22.9748	-78.677
18	3.993	2.1446	0.9817	2.3256	0.7305	1.8038	-0.2371	-0.3439	0.2493	0.0451	0.0132	0.1147	-0.3503	-0.0085	0.2533	0.4374	0.0291	-0.0423	0.252	0.0103	0.234	-9.2785	-6.0783	-85.8098
19	4.6333	-0.5316	1.6651	2.811	0.5451	4.4181	-0.0366	0.0504	-0.2719	-0.2134	0.0576	0.5288	0.041	-0.6397	-0.0071	0.3249	-0.0379	-0.0744	0.3344	0.0037	0.3379	-29.7517	-21.9131	-90.4378
20	3.4991	1.4683	0.7935	1.9294	0.8277	1.0673	0.0502	0.0236	-0.2755	-0.1943	-0.0159	-0.0051	0.1749	-0.0569	-0.0281	0.4126	-0.015	-0.048	0.2366	-0.0035	0.2071	-16.6796	-23.5265	-98.143
21	1.0608	0.4867	0.6355	3.166	-1.3606	2.1374	-0.0891	0.0435	-0.0806	-0.2362	-0.1715	-0.1877	-0.0531	0.2172	0.248	0.2409	0.036	0.0084	0.2825	0.023	0.1948	-0.668	-18.3895	-82.5409
22	4.6483	-0.746	0.03	4.4757	1.94	4.683	-0.2779	0.0277	-0.226	-0.0145	0.1012	-0.3602	0.0851	0.3681	0.1984	0.3124	0.0354	0.061	0.2166	0.0656	0.2684	15.7613	-22.0182	-33.9204
23	5.9884	-3.3586	0.4467	3.5455	-0.9003	0.9247	-0.1042	-0.3136	-0.2806	0.2132	0.1182	0.4153	-0.0451	-0.2852	-0.0204	0.2688	0.0007	-0.0169	0.3026	-0.0181	0.2457	-18.4525	-10.3149	-30.2716
24	2.9678	1.8621	0.2225	1.1428	0.3368	1.7425	0.0053	-0.189	-0.176	0.1563	-0.0437	-0.1314	0.2347	-0.0107	0.0106	0.2331	0.0427	-0.0084	0.2084	-0.0122	0.2393	-6.0797	-8.0671	-34.3012
25	4.9688	2.1151	0.5651	8.8337	1.1726	3.8657	0.0126	-0.5161	0.3215	-0.12	0.0408	0.3079	-0.0808	-0.1278	-0.0388	0.1766	0.0662	0.0333	0.3227	-0.001	0.1976	-11.2788	-5.8389	-34.5747
26	3.9262	-2.1335	2.9061	1.1703	-1.5445	3.1294	-0.22	0.0165	0.6439	0.164	-0.1472	-0.0804	-0.3562	-0.1168	0.3441	0.3452	0.0944	0.009	0.3663	-0.0379	0.3227	-8.9426	-0.3642	-27.4669
27	4.2043	-3.7223	4.7683	6.3692	-2.0471	6.8401	-0.3902	-0.5449	1.3485	0.4593	-0.3085	0.1464	-0.0133	-0.4449	0.7763	0.497	0.0792	-0.0212	0.4056	-0.1004	0.4833	-7.3258	4.1486	-20.1079
28	7.0277	-0.3751	3.096	2.013	-1.232	3.1742	-0.2214	-0.5756	-0.0341	0.2408	0.256	0.228	-0.1964	-0.4905	0.0172	0.3124	0.0898	-0.0142	0.3558	-0.0242	0.1935	-6.5151	-6.7756	-20.941
29	4.508	0.2199	2.6981	0.8786	-0.0335	1.8742	-0.0976	-0.4799	0.0444	0.1521	-0.0114	-0.0044	-0.3	-0.4047	0.131	0.3114	0.0441	-0.027	0.3034	0.0169	0.21	1.9361	-10.2504	-19.3068
30	3.0858	0.3163	0.2411	4.2273	-1.5642	3.6862	-0.0047	-0.0572	0.3458	0.1232	-0.1495	-0.1747	-0.1378	0.127	0.1836	0.2098	0.0056	0.0219	0.2421	0.012	0.2344	14.1209	-8.0989	-33.0547
31	5.6012	0.8199	2.7644	1.7505	0.3123	2.813	-0.2053	0.154	-0.2189	-0.2227	0.2001	0.0971	-0.1104	-0.1279	0.0337	0.3435	-0.007	-0.0092	0.2306	0.0557	0.2272	4.3738	-31.0291	-23.7997
32	6.1465	1.1751	1.0544	1.8611	0.1342	3.3143	-0.0169	-0.3464	0.1476	0.1478	0.014	-0.0548	-0.1105	0.1526	-0.0189	0.2843	0.0018	-0.0171	0.201	-0.0024	0.191	22.729	-33.3928	-5.5374
33	4.6119	-1.5421	2.295	0.5857	-0.948	2.5042	0.0499	-0.2831	0.1538	0.1325	-0.0044	-0.0294	-0.2777	-0.167	-0.0481	0.3496	-0.004	-0.0424	0.1844	-0.0091	0.2666	14.1128	-23.289	-2.7492
34	1.5929	-0.5288	0.3016	2.9256	-1.0844	3.0079	-0.1084	-0.2983	-0.1188	0.1787	0.2075	0.3735	0.036	-0.5866	-0.1216	0.2281	0.0285	0.031	0.3152	0.043	0.2445	-3.8422	-33.0392	-13.1932
35	2.1769	3.8212	3.3118	8.411	3.0786	9.3938	-0.0818	0.3658	0.7236	-0.6272	-0.0533	-0.3174	0.1569	0.264	0.2266	0.4001	-0.0125	0.0853	0.2686	0.0362	0.3026	32.6929	-47.1175	-26.4058
36	9.6807	2.1641	-2.0155	1.5747	-0.0265	1.4495	-0.2094	0.3985	0.0318	-0.1507	0.1412	0.0049	0.1614	-0.0427	0.0625	0.3279	0.0069	-0.0151	0.1821	-0.0055	0.2269	18.4773	-50.381	-21.0634
37	6.6802	1.2244	0.7167	6.7898	-2.4043	1.0459	0.0386	-0.2046	-0.4626	0.588	0.0752	1.1412	-0.0388	-0.8653	0.0194	0.314	-0.0552	0.13	0.5698	0.0966	0.4384	-13.6364	-51.8843	-7.3537
38	4.962	0.9707	-1.3998	1.5444	0.1636	4.2643	0.0707	-0.1268	-0.0653	-0.0234	-0.0798	0.124	0.1495	-0.2392	0.0038	0.2764	-0.0105	0.0156	0.1832	0.0026	0.2006	3.0724	-46.6705	-11.0524
39	5.2341	-3.5912	-1.7117	2.862	0.8167	1.7666	-0.082	-0.4238	0.444	0.4049	0.2356	-0.1612	0.1235	0.0086	-0.1553	0.4484	-0.0621	0.0574	0.3276	0.0146	0.3206	5.6476	-50.9643	-1.969
40	4.4453	-3.8039	-3.2704	3.5356	2.3942	2.8853	-0.0496	-1.5049	-0.684	0.243	0.2629	0.4593	0.3219	0.3417	-0.1961	0.5921	-0.0724	0.0726	0.4278	0.1014	0.3575	6.6021	-57.8419	3.1051
41	4.4204	0.6757	-0.8173	0.9632	-0.2048	1.145	-0.052	-0.1752	-0.2037	0.2203	-0.007	0.0807	0.2451	0.0699	0.0805	0.3881	0.0199	0.0002	0.217	0.015	0.2637	16.7328	-56.2346	-8.6998
42	0.4393	0.2602	-0.3229	2.871	3.7957	6.527	-0.228	-0.109	0.0342	0.2037	0.4434	-0.3393	0.2493	1.0434	-0.2579	0.2769	0.0503	-0.0505	0.3186	0.0091	0.2964	30.419	-45.6342	-9.3837

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 55 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 56 through 79 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 80 through 101 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 102 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 234 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 8 through 19 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 20 through 55 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 56 through 102 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 103 through 141 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 142 through 183 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 184 through 213 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 214 through 234 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 9 through 55 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 56 through 113 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 114 through 203 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 204 through 234 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 9 through 36 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 37 through 79 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 80 through 101 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 102 through 113 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 114 through 153 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 154 through 167 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 168 through 183 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 184 through 203 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 204 through 234 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 9 through 55 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 56 through 135 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 136 through 193 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 194 through 234 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 8 through 19 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 20 through 55 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 56 through 70 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 71 through 113 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 114 through 153 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 154 through 167 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 168 through 213 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 214 through 234 )

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