PDB-10sr: Crystal structure of Guanylate Kinase from Burkholderia thailande...

ID or keywords:

Entry

Database: PDB / ID: 10sr

Title

Crystal structure of Guanylate Kinase from Burkholderia thailandensis in complex with GMP

Components

Guanylate kinase

Keywords

TRANSFERASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / Guanylate Kinase

Function / homology

Function and homology information

guanylate kinase / GMP kinase activity / ATP binding / cytosol
Similarity search - Function

Biological species

Burkholderia thailandensis E264 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.02 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 Guanylate Kinase from Burkholderia thailandensis in complex with GMP
Authors: Liu, L. / Lovell, S. / Battaile, K.P.

History

Deposition	Feb 6, 2026	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 18, 2026	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	10sr.cif.gz	660.7 KB	Display	PDBx/mmCIF format
PDB format	pdb10sr.ent.gz	552.6 KB	Display	PDB format
PDBx/mmJSON format	10sr.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/0s/10sr ftp://data.pdbj.org/pub/pdb/validation_reports/0s/10sr	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
Related items in Molecule of the Month	#104 - Aug 2008 Selenocysteine Synthase similarity (1) #151 - Jul 2012 Hypoxanthine-guanine phosphoribosyltransferase similarity (1)

Deposited unit

A: Guanylate kinase

B: Guanylate kinase

C: Guanylate kinase

D: Guanylate kinase

E: Guanylate kinase

F: Guanylate kinase

G: Guanylate kinase

H: Guanylate kinase

hetero molecules

197 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Guanylate kinase

B: Guanylate kinase

hetero molecules

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

2

C: Guanylate kinase

D: Guanylate kinase

hetero molecules

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

3

E: Guanylate kinase

F: Guanylate kinase

hetero molecules

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

4

G: Guanylate kinase

H: Guanylate kinase

hetero molecules

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

Unit cell

Length a, b, c (Å)	94.889, 63.259, 191.484
Angle α, β, γ (deg.)	90.00, 95.21, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Guanylate kinase / GMP kinase Mass: 24204.328 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia thailandensis E264 (bacteria) Gene: gmk, BTH_I1586 / Plasmid: ButhA.01463.a.B2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q2SY72, guanylate kinase
#2: Chemical	ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE Mass: 363.221 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₄N₅O₈P / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 8 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.95 Å³/Da / Density % sol: 58.26 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 1.6M Sodium Formate, 0.1M Acetate/acidic acid, pH 4.6. ButhA.01463.a.A1.PB00147 at 21.6 mg/mL. Cocrystallization with 2 mM GMP. plate Liu-S197 H3, Puck: PSL-1813, Cryo: 4.0M Sodium Formate, ...Details: 1.6M Sodium Formate, 0.1M Acetate/acidic acid, pH 4.6. ButhA.01463.a.A1.PB00147 at 21.6 mg/mL. Cocrystallization with 2 mM GMP. plate Liu-S197 H3, Puck: PSL-1813, Cryo: 4.0M Sodium Formate, 0.1M Acetate/acidic acid, pH 4.6

Crystal

Density Matthews: 2.95 Å³/Da / Density % sol: 58.26 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 4.6
Details: 1.6M Sodium Formate, 0.1M Acetate/acidic acid, pH 4.6. ButhA.01463.a.A1.PB00147 at 21.6 mg/mL. Cocrystallization with 2 mM GMP. plate Liu-S197 H3, Puck: PSL-1813, Cryo: 4.0M Sodium Formate, ...

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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: Nov 15, 2025
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: 3.02→47.67 Å / Num. obs: 44978 / % possible obs: 99.8 % / Redundancy: 6.8 % / CC_1/2: 0.998 / R_merge(I) obs: 0.118 / R_pim(I) all: 0.049 / R_rim(I) all: 0.128 / Χ²: 1.11 / Net I/σ(I): 13.8 / Num. measured all: 305245
Reflection shell	Resolution: 3.02→3.1 Å / % possible obs: 100 % / Redundancy: 6.9 % / R_merge(I) obs: 1.395 / Num. measured all: 22612 / Num. unique obs: 3282 / CC_1/2: 0.605 / R_pim(I) all: 0.572 / R_rim(I) all: 1.51 / Χ²: 0.98 / Net I/σ(I) obs: 1.5

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Processing

Software

Name	Version	Classification
PHENIX	(2.0_5936: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing
PDB_EXTRACT		data extraction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.02→47.67 Å / SU ML: 0.44 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 27.91 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2493	2219	4.94 %
R_work	0.2039	-	-
obs	0.2061	44954	99.75 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 3.02→47.67 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12744	0	192	8	12944

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.002	13239
X-RAY DIFFRACTION	f_angle_d	0.448	18009
X-RAY DIFFRACTION	f_dihedral_angle_d	14.339	4844
X-RAY DIFFRACTION	f_chiral_restr	0.041	2013
X-RAY DIFFRACTION	f_plane_restr	0.003	2311

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 (%)
3.02-3.09	0.4081	149	0.3439	2634	X-RAY DIFFRACTION	100
3.09-3.16	0.3101	115	0.3249	2704	X-RAY DIFFRACTION	100
3.16-3.24	0.3497	129	0.3112	2617	X-RAY DIFFRACTION	100
3.24-3.32	0.3852	148	0.2896	2653	X-RAY DIFFRACTION	100
3.32-3.42	0.3045	137	0.2553	2637	X-RAY DIFFRACTION	100
3.42-3.53	0.3299	143	0.2343	2672	X-RAY DIFFRACTION	100
3.53-3.66	0.2393	144	0.2267	2638	X-RAY DIFFRACTION	100
3.66-3.8	0.2725	131	0.2285	2663	X-RAY DIFFRACTION	100
3.8-3.98	0.2557	157	0.2226	2635	X-RAY DIFFRACTION	100
3.98-4.19	0.2427	135	0.1792	2667	X-RAY DIFFRACTION	100
4.19-4.45	0.1874	109	0.1693	2680	X-RAY DIFFRACTION	100
4.45-4.79	0.182	148	0.1539	2689	X-RAY DIFFRACTION	100
4.79-5.27	0.2074	133	0.1602	2697	X-RAY DIFFRACTION	100
5.27-6.04	0.2351	146	0.1897	2649	X-RAY DIFFRACTION	100
6.04-7.6	0.2731	134	0.2186	2715	X-RAY DIFFRACTION	99
7.6-47.67	0.2275	161	0.1755	2785	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	2.1813	-0.607	-0.0267	6.4763	1.572	6.7938	-1.0994	0.412	0.6353	-0.3404	0.0754	0.2715	-0.2831	0.7217	0.8488	0.8097	-0.038	0.008	0.5183	0.0737	0.5734	40.1527	-43.2189	76.9596
2	4.6961	2.2592	4.242	2.2331	1.8844	3.9292	0.7332	-0.2732	0.7095	1.1399	-0.6425	-0.0772	0.905	-0.7132	0.1397	1.0358	0.0381	0.0204	0.7817	0.0062	0.8479	41.7848	-46.5458	90.0665
3	2.9661	-1.2116	0.6525	4.817	0.8404	3.2458	-0.1468	-0.7464	-0.4719	0.5803	0.6713	0.1702	0.1388	-0.0407	-0.3927	0.9525	-0.0252	-0.0717	0.9431	0.0812	1.0215	44.6043	-57.0242	82.9404
4	3.5979	1.327	1.0505	4.262	1.1628	4.8036	-0.1946	0.625	0.1438	0.0778	0.5116	-0.4152	0.708	1.4978	-0.0359	1.1114	-0.0167	0.0867	0.8755	-0.0028	1.0839	49.4782	-58.4374	70.1209
5	2.5069	0.2056	2.4169	3.7516	-1.1665	2.8434	-0.7335	-0.435	-0.9772	-0.688	0.6329	0.0285	0.2441	-0.0884	0.2926	0.9087	-0.0875	-0.1384	0.827	-0.0717	0.9573	39.9415	-53.4888	71.73
6	5.9198	-0.0417	-1.3864	2.0747	-0.4994	3.4598	-0.5711	0.8639	0.7265	-0.5548	0.4638	-0.4116	0.2929	-0.0555	0.1482	0.9734	-0.1097	0.0261	0.6858	-0.0889	0.9818	43.2538	-45.5321	73.2431
7	3.175	-0.9315	0.6352	2.3187	0.4844	3.4821	-0.6908	-0.9426	0.6077	0.0664	0.0344	-0.4286	-0.8028	-0.1984	0.2711	0.5865	-0.16	0.0301	0.7937	0.0413	0.5461	53.517	-40.1194	84.1076
8	6.2009	-2.4309	-1.4598	3.1107	2.155	3.472	-0.4219	-0.37	0.2327	-0.1314	0.3281	-0.5248	0.0604	0.1837	0.1579	0.7905	-0.1358	0.0046	0.7833	0.0815	0.6405	61.9184	-42.8436	80.081
9	5.243	-2.4854	1.3743	1.9953	-1.4684	1.1169	0.2836	-0.645	0.1022	0.039	-0.1104	0.4656	0.5703	-0.5104	-0.1113	0.7544	-0.1229	-0.0279	0.715	-0.0141	0.6144	31.6478	-35.4522	80.7247
10	1.0726	1.6839	-1.5982	2.8945	-2.3787	2.3905	0.0338	0.838	0.077	1.0734	-1.0261	-1.8765	-0.1631	-0.4198	0.5154	0.957	-0.0943	-0.1203	1.1144	0.0566	1.3513	47.2219	-18.66	75.4533
11	0.4526	0.6006	-0.229	4.8909	-1.5918	3.1397	0.0496	-0.7314	0.0254	1.0067	-0.0144	-0.5765	-0.4044	0.2808	-0.1265	0.7827	-0.0332	-0.0778	0.7937	0.0446	0.6266	28.7489	-16.7769	86.472
12	2.5488	0.1106	0.0412	3.4373	0.0895	5.6084	0.0119	0.2889	0.2622	-0.3096	0.0272	-0.1915	-0.4594	0.0203	-0.0381	0.8935	-0.0836	-0.0919	0.6328	0.0671	0.8002	23.7424	-2.6209	79.144
13	2.1773	-1.8257	-0.2813	4.2376	0.1573	4.7807	0.3914	0.0907	0.4138	-0.5318	-0.045	-0.4784	0.0343	0.2991	-0.4464	0.7635	-0.1	-0.0782	0.6232	0.0555	0.6881	32.7878	-12.0118	77.0882
14	5.8767	-0.6208	1.9846	3.216	1.9779	2.1135	0.6366	0.3585	0.5511	-0.2195	-0.1773	0.0707	0.1989	-0.049	-0.3871	0.623	-0.0916	-0.1568	0.6463	0.1799	0.4672	18.9249	-23.8439	78.6765
15	7.5267	-3.6074	0.3699	2.1298	-0.9152	2.7357	-0.483	-0.7255	1.8829	-0.1544	0.4946	-0.1011	-0.3713	0.2321	0.0561	0.8702	-0.1362	-0.1018	0.7957	-0.0774	0.8025	12.7577	-20.206	72.6755
16	4.1061	-0.7486	2.2282	2.77	0.9152	1.8759	0.3372	-0.2107	-0.376	0.3206	0.0777	0.3844	0.6575	-0.5228	-0.4365	0.8353	-0.0156	-0.0008	0.7855	0.1088	0.6174	28.5045	-29.1645	85.7665
17	8.1322	-1.4472	-1.9357	5.076	-0.0816	4.0874	0.3265	-0.2636	1.4967	-0.5253	0.1832	-0.7149	-0.7654	0.9546	-0.4374	0.7491	-0.1407	0.0136	0.8353	-0.0736	0.7295	53.3595	-27.2756	81.104
18	1.5544	-0.5784	0.8049	3.9464	0.3729	7.1458	0.0271	0.0839	0.1054	-0.3956	0.0522	-0.3962	0.3184	0.2789	0.1996	0.6745	-0.0465	-0.0368	0.6163	0.0134	0.6597	12.8989	-24.5224	42.8948
19	7.1828	-2.4692	-0.1109	6.077	0.3014	2.5203	0.5248	-0.573	-1.0724	-0.3772	0.0084	0.6585	-0.4196	-0.1833	-0.5076	0.8322	-0.106	-0.1589	0.6634	0.1207	0.8443	2.8563	-30.1993	48.0675
20	7.0607	-0.14	1.0235	3.2416	-1.2946	7.0601	-0.0207	-0.325	-1.4252	0.8741	0.1022	0.2773	1.2442	-1.2477	-0.1865	1.043	-0.1931	-0.1077	1.0015	-0.0687	0.9993	3.9884	-42.8391	54.8929
21	2.5365	0.7399	0.0594	3.7981	1.8595	6.3828	0.0526	0.0051	-0.6771	0.207	0.1458	-0.9468	0.2971	0.7193	-0.223	0.7912	0.0658	-0.1004	0.7138	-0.1182	0.9937	17.3863	-38.3172	50.8139
22	4.0677	0.7824	1.0534	4.9958	1.6847	4.4339	0.052	-0.2145	-0.2252	-0.8219	0.6275	-0.7811	-0.1919	0.6463	-0.5288	0.6415	-0.0641	-0.0616	0.4955	-0.0617	0.6306	13.0908	-24.0907	49.8678
23	4.8563	4.7673	-1.1322	5.0729	0.0693	4.2121	-0.308	-0.0136	0.3688	-0.1142	-0.1543	2.607	0.0117	-0.1563	0.7604	0.9635	-0.002	0.0727	0.9955	-0.007	1.0108	-3.2464	-24.1305	68.423
24	2.9001	2.8545	0.1424	2.9183	-0.9177	4.8789	0.1761	-0.2513	0.1178	0.2018	-0.1895	-0.0872	-0.2379	-0.1658	0.0047	0.498	0.0408	-0.082	0.5363	-0.0074	0.5584	3.9698	-20.5574	55.6092
25	3.1844	0.9603	-1.343	4.3012	-0.9338	6.4048	-0.1256	-0.1117	-1.0672	0.0593	0.5532	-0.3943	0.7458	-0.0022	-0.2153	0.7724	0.0305	0.2356	0.7699	-0.0499	1.1104	12.6318	-14.8767	24.8118
26	4.1345	0.1124	-0.1375	5.2474	1.4414	0.8862	-0.1845	-0.3997	0.4128	0.4713	-0.0634	0.7858	0.204	-0.3545	0.2918	0.7252	0.0608	0.0663	0.7233	0.0239	0.9512	1.6285	1.6586	37.4474
27	8.9219	-1.2743	1.6391	4.3419	0.0469	8.3968	-0.1688	0.3618	0.8204	0.1397	0.1142	-0.1202	-0.7844	-0.4794	0.0596	0.9594	-0.0485	0.2011	0.5784	-0.0095	0.9246	4.8083	18.2475	30.868
28	5.3612	0.2061	-1.3619	4.6447	-0.8492	1.0932	-0.0325	-0.434	0.5131	0.4515	0.0876	-0.5935	-0.1176	0.0885	-0.0704	0.7134	0.0466	0.0689	0.58	-0.1024	0.8481	10.6845	5.5176	37.1356
29	6.1147	1.5894	-0.6031	5.4799	-6.4199	7.7405	-0.1859	1.4185	0.3576	-0.7374	0.3828	-0.0783	0.1513	0.1242	-0.3766	0.8728	-0.0117	0.0294	0.8472	0.0439	0.9855	6.854	0.3233	16.6201
30	0.4537	-0.7002	-0.4156	3.5016	-3.4026	5.8211	-0.1019	-0.2032	0.1087	0.4985	-0.0859	-0.1742	-0.076	-0.5652	0.1539	0.8203	-0.1111	0.0134	0.6382	-0.02	0.726	4.1035	-9.6912	46.2902
31	2.4234	3.5326	0.4582	5.4233	-0.5388	4.7016	0.5909	1.5299	-0.6053	0.2361	-0.4313	-0.4904	0.7943	0.94	-0.2986	0.7564	0.0494	0.0118	0.7209	-0.0126	0.7738	38.3823	-1.8822	14.117
32	9.6784	-4.0854	-1.4854	9.2695	2.1535	3.6184	1.8843	1.1666	-2.3586	0.3849	-0.6896	-0.3686	0.1562	0.2207	-1.0865	0.8688	-0.0196	-0.0224	1.1429	-0.1285	0.6136	34.0687	-0.8858	0.7545
33	2.2915	1.9932	-1.2995	8.0166	-2.9299	5.4732	0.2658	-0.0066	0.2994	-1.0548	-0.5077	-0.7844	-0.2286	0.33	0.3461	1.0986	0.105	0.2405	0.6523	0.0515	0.855	38.9402	-9.0248	6.5519
34	2.961	-2.4763	-0.734	2.6736	1.0058	9.094	0.1332	0.9043	0.8217	-0.0346	0.0034	0.6156	1.4276	-0.165	-0.0431	0.83	-0.1314	0.1705	0.8249	0.0788	1.0728	27.5267	-17.3522	2.3954
35	5.4617	-0.5197	-2.0397	2.4302	1.7069	3.5384	-0.6773	-0.1346	-1.0708	0.6143	0.2057	-0.4126	1.0079	0.2368	0.5862	1.0881	0.2372	0.2811	0.6936	0.0517	1.0137	33.6216	-16.9591	15.7898
36	1.9735	0.1507	-2.6743	3.5487	0.123	3.4346	-0.262	-0.3255	-0.5218	0.1028	0.1504	-0.2369	0.3544	0.3473	0.0669	0.7568	0.0265	0.1529	0.6245	0.0287	0.799	33.9992	-2.1888	15.9921
37	0.8508	-2.356	1.5797	1.9988	1.5934	7.6366	1.0432	1.1101	0.4657	-2.1074	0.9967	-0.8274	0.8623	0.202	-0.7808	0.6677	0.0267	0.0518	1.0018	0.2691	0.8981	14.0985	-0.5205	2.8799
38	4.6843	2.1677	1.0206	1.9116	1.3016	3.9231	-0.0795	0.2301	0.3061	0.1005	-0.0725	0.1096	-0.149	0.0327	0.1498	0.6904	0.1409	0.0679	0.5206	0.0593	0.6358	27.7834	4.3248	9.4065
39	7.1612	0.1841	1.5776	2.3852	-1.2015	2.1944	-0.2911	0.0414	-1.335	0.006	0.1008	0.1122	0.3972	0.4061	0.1917	0.7293	0.2085	-0.0174	0.8472	0.0835	0.8085	57.2517	6.3885	17.65
40	2.5757	-0.7714	0.1259	4.7031	0.7022	3.4435	0.1946	-0.7455	1.1123	1.2632	0.0693	0.7884	0.3699	-0.149	-0.0929	0.7431	0.0447	0.0648	0.7033	0.1884	0.6018	44.1875	22.9932	17.8794
41	0.2817	-1.6021	-0.2975	8.9	1.9059	0.6086	-0.2795	0.2982	-0.0792	-0.369	0.5208	-0.9742	0.0924	-0.0902	-0.0951	0.8699	0.0844	0.0261	0.813	0.132	0.9072	48.8206	33.7506	11.4274
42	1.5678	0.5685	0.736	2.4087	-1.2808	1.4396	-0.0639	-0.4605	-0.0064	0.2568	0.1668	-1.2335	-0.9056	0.7331	-0.3103	1.3236	0.2383	-0.1198	0.8264	-0.272	0.972	50.7895	37.6206	27.0734
43	3.6877	-1.9861	0.838	4.7675	-1.5925	4.1448	-0.0907	-1.145	0.6227	1.7017	0.5241	-0.0219	-0.6057	-0.3237	-0.5806	1.1962	0.173	0.099	0.8437	-0.0324	1.0426	44.0774	28.1696	22.8864
44	6.3452	-1.6123	-2.1797	3.1681	0.004	3.0958	-0.2938	0.4911	-0.9467	0.3646	-0.1041	-0.1457	0.3827	-0.2339	0.2633	0.4966	0.1299	-0.074	0.8105	0.1031	0.4677	59.3221	19.6846	14.4628
45	2.8624	2.5707	0.3857	6.7873	1.8743	4.7881	1.1693	-0.5663	1.3107	0.5236	-0.6159	-1.2262	-0.3851	0.8547	-0.5954	0.7066	-0.0226	0.0253	0.9455	0.0541	0.985	66.058	21.4506	20.571
46	5.7664	2.2528	-0.8658	1.2198	-0.166	0.2378	0.5336	0.5642	0.4861	0.0087	-0.2335	0.2921	-0.0875	-0.22	-0.3156	0.7424	0.1273	0.0241	0.7105	0.0822	0.6857	36.0016	14.1944	12.1041
47	5.907	-2.8272	0.7144	4.3778	1.2911	4.0242	-0.0338	0.4988	0.4707	0.3856	-0.0445	-0.8499	0.4747	1.3398	0.1495	0.6595	0.0237	0.0478	0.7616	-0.0661	0.7634	73.7059	9.4795	44.8329
48	3.1827	-0.4249	-1.259	7.8154	4.0161	4.6965	-0.342	-0.3329	-0.1065	1.1832	-0.8644	0.3773	1.3342	-0.4534	1.1295	0.893	0.1249	-0.0732	0.6003	-0.0447	0.9277	75.7196	1.2487	43.4417
49	9.5874	0.6934	0.8683	4.2764	0.0166	6.9763	0.8904	0.8791	-0.2614	-0.3467	-0.2083	-0.2404	0.587	0.8257	-0.6021	0.9187	0.1318	-0.1474	0.7069	-0.0034	1.1811	70.786	-5.9299	31.4717
50	2.1474	1.0411	0.007	4.8713	2.2548	2.759	0.2625	0.0627	-0.3358	0.4846	-0.2635	0.3968	0.6352	-0.1262	-0.0487	0.8125	0.0549	-0.0807	0.8117	0.0653	0.8931	66.5361	5.5969	40.3304
51	8.8918	-5.7605	-3.9024	5.6172	5.5324	6.4834	-1.0572	0.086	-0.8121	-0.367	0.844	-2.2732	0.813	0.337	0.7878	0.9854	-0.2969	0.3097	1.4425	0.4075	1.325	80.7334	17.9604	22.4747
52	5.8059	1.7226	-0.3929	4.2006	3.0928	8.5326	-0.6249	0.5795	-0.4991	0.2866	-0.2279	0.6688	0.9505	-0.7526	0.8431	0.7625	0.0916	0.0186	0.9305	0.1137	1.0198	69.5691	15.2219	24.7992
53	0.3907	-0.7162	-0.333	2.2095	2.549	5.7486	-0.0873	-0.1665	0.2307	0.413	0.0647	0.1455	0.2944	-0.021	-0.0028	0.5227	-0.0156	0.0238	0.7007	-0.0198	0.7581	74.0043	16.1687	54.2559
54	5.8106	-0.7358	-0.1228	6.0329	0.4628	2.0236	0.7565	-0.5701	0.6293	0.3965	-0.5619	-1.0668	-0.3757	1.0191	-0.121	0.7703	-0.1362	0.1061	0.8781	-0.087	0.9872	76.7724	33.9521	60.5915
55	9.931	2.1555	-1.6083	5.4739	-2.5143	6.2071	0.4538	-0.5406	0.3	-0.293	-1.0307	-1.9451	0.7428	1.178	0.397	1.1423	0.0916	0.2026	0.732	-0.0101	1.5895	77.532	44.8986	73.3622
56	2.7828	1.1785	-2.3663	2.0892	1.0788	5.0623	0.4004	-0.0615	0.5207	-0.3612	-0.0804	0.0343	-0.8988	0.0692	-0.2241	0.9226	-0.0193	0.1784	0.6477	-0.0679	1.0881	67.7645	37.2812	64.8014
57	2.0769	0.0023	-0.6937	1.5319	0.3078	6.6496	-0.0572	-0.0901	-0.0025	-0.0355	-0.1064	-0.2215	-0.0683	0.3661	-0.1428	0.7057	0.0458	0.0303	0.6604	-0.0563	0.9753	72.6611	25.5585	56.2202

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 17 through 33 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 34 through 44 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 45 through 68 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 69 through 94 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 95 through 109 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 110 through 129 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 130 through 157 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 158 through 177 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 178 through 224 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 11 through 22 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 23 through 55 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 56 through 94 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 95 through 129 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 130 through 159 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 160 through 177 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 178 through 203 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 204 through 224 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 18 through 28 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 29 through 55 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 56 through 68 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 69 through 109 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 110 through 142 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 143 through 157 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 158 through 203 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 204 through 224 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 18 through 55 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 56 through 82 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 83 through 142 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 143 through 177 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 178 through 223 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 16 through 33 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 34 through 44 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 45 through 55 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 56 through 68 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 69 through 109 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 110 through 142 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 143 through 158 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 159 through 203 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 204 through 224 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 18 through 35 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 36 through 68 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 69 through 94 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 95 through 129 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 130 through 157 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 158 through 177 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 178 through 224 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 14 through 44 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 45 through 55 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 56 through 82 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 83 through 142 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 143 through 158 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 159 through 177 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 178 through 224 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 19 through 55 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 56 through 68 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 69 through 157 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 158 through 224 )

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