PDB-9dt6: Crystal structure of ADP-ribose diphosphatase from Klebsiella pne...

ID or keywords:

Entry

Database: PDB / ID: 9dt6

Title

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (CMP bound, P21 form)

Components

ADP-ribose pyrophosphatase

Keywords

HYDROLASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / ADP-ribose diphosphatase

Function / homology

Function and homology information

ADP-sugar diphosphatase activity / ADP-ribose diphosphatase / ADP-ribose diphosphatase activity / nucleoside phosphate metabolic process / ribose phosphate metabolic process / nucleotide binding / metal ion binding / cytosol
Similarity search - Function

Biological species

Klebsiella pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.59 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 ADP-ribose diphosphatase from Klebsiella pneumoniae (CMP bound, P21 form)
Authors: Liu, L. / Lovell, S. / Buchko, G.W. / Battaile, K.P.

History

Deposition	Sep 30, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 9, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9dt6.cif.gz	664.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9dt6.ent.gz	548.7 KB	Display	PDB format
PDBx/mmJSON format	9dt6.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/dt/9dt6 ftp://data.pdbj.org/pub/pdb/validation_reports/dt/9dt6	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	#145 - Jan 2012 Messenger RNA Capping similarity (6) #201 - Sep 2016 Isoprene Synthase similarity (4)

Deposited unit

A: ADP-ribose pyrophosphatase

B: ADP-ribose pyrophosphatase

C: ADP-ribose pyrophosphatase

D: ADP-ribose pyrophosphatase

E: ADP-ribose pyrophosphatase

F: ADP-ribose pyrophosphatase

G: ADP-ribose pyrophosphatase

H: ADP-ribose pyrophosphatase

hetero molecules

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

1

A: ADP-ribose pyrophosphatase

B: ADP-ribose pyrophosphatase

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

2

C: ADP-ribose pyrophosphatase

D: ADP-ribose pyrophosphatase

hetero molecules

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

3

E: ADP-ribose pyrophosphatase

F: ADP-ribose pyrophosphatase

hetero molecules

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

4

G: ADP-ribose pyrophosphatase

H: ADP-ribose pyrophosphatase

hetero molecules

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

Unit cell

Length a, b, c (Å)	92.941, 80.064, 115.788
Angle α, β, γ (deg.)	90.00, 90.18, 90.00
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	ADP-ribose pyrophosphatase / ADP-ribose diphosphatase / ADP-ribose phosphohydrolase / Adenosine diphosphoribose pyrophosphatase Mass: 24742.848 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Gene: KPHS_45750 / Plasmid: KlpnC.20447.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3GVQ7, ADP-ribose diphosphatase
#2: Chemical	ChemComp-C5P / CYTIDINE-5'-MONOPHOSPHATE Mass: 323.197 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₉H₁₄N₃O₈P / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1221 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.18 Å³/Da / Density % sol: 43.48 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 25% (v/v) PEG 3350, 0.2M sodium acetate, 0.1 M Tris 8.4, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate Liu-S-107 CD/34. 5 hour soak in 2mM CMP, Puck: PSL-1513, Cryo: 30% (v/v) PEG 3350, 0.2 M ...Details: 25% (v/v) PEG 3350, 0.2M sodium acetate, 0.1 M Tris 8.4, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate Liu-S-107 CD/34. 5 hour soak in 2mM CMP, Puck: PSL-1513, Cryo: 30% (v/v) PEG 3350, 0.2 M sodium acetate, 0.1 M Tris 8.4.

Crystal

Density Matthews: 2.18 Å³/Da / Density % sol: 43.48 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 25% (v/v) PEG 3350, 0.2M sodium acetate, 0.1 M Tris 8.4, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate Liu-S-107 CD/34. 5 hour soak in 2mM CMP, Puck: PSL-1513, Cryo: 30% (v/v) PEG 3350, 0.2 M ...

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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: Mar 24, 2024
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: 1.59→92.94 Å / Num. obs: 221693 / % possible obs: 97.5 % / Redundancy: 7.1 % / CC_1/2: 0.999 / R_merge(I) obs: 0.057 / R_pim(I) all: 0.023 / R_rim(I) all: 0.062 / Χ²: 1 / Net I/σ(I): 15.1 / Num. measured all: 1570509
Reflection shell	Resolution: 1.59→1.63 Å / % possible obs: 95.8 % / Redundancy: 7.3 % / R_merge(I) obs: 1.23 / Num. measured all: 118084 / Num. unique obs: 16116 / CC_1/2: 0.754 / R_pim(I) all: 0.486 / R_rim(I) all: 1.324 / Χ²: 0.99 / Net I/σ(I) obs: 1.6

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Processing

Software

Name	Version	Classification
PHENIX	(dev_5295: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.59→72.59 Å / SU ML: 0.18 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.17 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2018	11186	5.05 %
R_work	0.1702	-	-
obs	0.1718	221372	97.17 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.59→72.59 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12503	0	84	1221	13808

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	12971
X-RAY DIFFRACTION	f_angle_d	1.008	17624
X-RAY DIFFRACTION	f_dihedral_angle_d	14.348	4826
X-RAY DIFFRACTION	f_chiral_restr	0.063	1971
X-RAY DIFFRACTION	f_plane_restr	0.011	2285

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 (%)
1.59-1.61	0.3407	383	0.3043	6863	X-RAY DIFFRACTION	95
1.61-1.63	0.3051	388	0.2759	6818	X-RAY DIFFRACTION	96
1.63-1.65	0.2807	331	0.2647	6879	X-RAY DIFFRACTION	96
1.65-1.67	0.2579	375	0.2378	6931	X-RAY DIFFRACTION	96
1.67-1.69	0.2428	358	0.2254	6899	X-RAY DIFFRACTION	96
1.69-1.71	0.2556	332	0.2154	6882	X-RAY DIFFRACTION	96
1.71-1.74	0.2457	390	0.2093	6939	X-RAY DIFFRACTION	96
1.74-1.76	0.252	351	0.205	6931	X-RAY DIFFRACTION	96
1.76-1.79	0.2521	367	0.2036	6899	X-RAY DIFFRACTION	96
1.79-1.82	0.2471	352	0.2055	6971	X-RAY DIFFRACTION	97
1.82-1.85	0.2461	350	0.1991	6965	X-RAY DIFFRACTION	97
1.85-1.89	0.2344	413	0.204	6854	X-RAY DIFFRACTION	97
1.89-1.92	0.227	339	0.1968	6999	X-RAY DIFFRACTION	97
1.92-1.96	0.2253	347	0.1848	6997	X-RAY DIFFRACTION	97
1.96-2	0.2199	405	0.1775	6959	X-RAY DIFFRACTION	97
2-2.05	0.2152	341	0.1762	6995	X-RAY DIFFRACTION	97
2.05-2.1	0.2003	348	0.1689	7071	X-RAY DIFFRACTION	97
2.1-2.16	0.1991	410	0.1656	6941	X-RAY DIFFRACTION	97
2.16-2.22	0.207	407	0.1695	7006	X-RAY DIFFRACTION	97
2.22-2.29	0.1991	402	0.1603	6966	X-RAY DIFFRACTION	98
2.29-2.38	0.2136	372	0.1654	7110	X-RAY DIFFRACTION	98
2.38-2.47	0.1959	358	0.1612	7087	X-RAY DIFFRACTION	98
2.47-2.58	0.1974	398	0.1543	7037	X-RAY DIFFRACTION	98
2.58-2.72	0.1953	350	0.1575	7145	X-RAY DIFFRACTION	98
2.72-2.89	0.2181	401	0.1707	7070	X-RAY DIFFRACTION	98
2.89-3.11	0.1864	346	0.1685	7185	X-RAY DIFFRACTION	98
3.11-3.43	0.1847	416	0.1663	7124	X-RAY DIFFRACTION	99
3.43-3.92	0.198	360	0.1643	7152	X-RAY DIFFRACTION	98
3.92-4.94	0.1521	392	0.1303	7208	X-RAY DIFFRACTION	99
4.94-72.59	0.2087	404	0.1828	7303	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	3.4317	-0.104	-0.2373	1.4277	-0.0765	1.4271	0.0248	0.5684	0.6509	-0.182	0.1544	0.1116	-0.1318	0.0275	-0.185	0.3099	-0.0206	0.0428	0.4495	0.0489	0.3472	-41.7243	17.6349	65.1104
2	2.2937	0.994	-0.5906	1.709	-1.2692	2.8157	0.1196	0.5142	0.1117	0.0834	0.2894	0.4262	0.043	-0.668	-0.3029	0.2384	-0.0425	0.0323	0.4073	0.0001	0.3088	-49.8387	8.3136	71.2651
3	3.0766	1.13	1.1085	2.2713	0.4371	2.0183	-0.0453	0.1899	0.0107	-0.0856	0.0014	-0.05	-0.0796	0.0526	0.0633	0.2574	-0.0277	0.0167	0.4942	0.0395	0.2482	-35.3841	13.6218	58.1012
4	0.9978	0.2263	0.6222	0.2952	-0.2014	1.4871	-0.0452	-0.2201	0.0368	0.2406	-0.052	0.064	-0.0995	-0.401	0.0516	0.3501	0.0168	0.0158	0.2784	-0.015	0.2288	-41.2762	13.6077	92.9012
5	1.6531	0.9408	-0.1398	3.3559	2.1853	1.8409	0.0952	-0.268	-0.5207	0.306	0.1533	-0.0005	0.8562	-0.2741	-0.1775	0.4998	-0.111	-0.0172	0.2619	0.0832	0.2783	-42.1352	-0.7303	94.9485
6	3.3063	-1.3044	1.6218	5.2134	-2.0154	4.4424	-0.2831	0.125	0.1826	-0.1621	0.0758	0.6329	-0.4761	-0.9612	0.2428	0.4691	0.1037	-0.0402	0.4698	-0.0454	0.3841	-49.3228	19.5562	90.0359
7	4.0327	-0.2109	0.3252	2.3007	0.0101	6.852	0.0436	-0.5288	-0.126	0.0484	-0.179	0.4531	-0.1831	-1.0534	0.1205	0.3945	0.0839	0.027	0.4135	-0.0281	0.3386	-48.7192	21.4801	97.3991
8	1.0235	-0.1641	0.0108	1.4237	0.4658	2.5911	-0.167	-0.1526	0.1588	0.1192	0.1474	-0.0019	-0.5685	0.031	0.036	0.3386	0.026	-0.0122	0.1755	-0.011	0.2472	-39.4565	19.599	90.3718
9	1.0571	0.6376	0.2238	4.6081	1.558	0.927	-0.1513	-0.7191	-0.22	0.592	0.1354	0.83	-0.3566	-1.0324	0.0259	0.6034	0.0643	0.0889	0.5997	0.0422	0.3996	-45.3196	15.6976	107.7888
10	2.0271	-0.7158	0.1172	2.3119	1.3111	3.1068	0.0204	-0.5024	-0.2335	0.5049	0.1371	-0.1348	0.51	0.0562	-0.1287	0.4164	-0.0045	-0.0302	0.3153	0.0406	0.2294	-32.5189	8.2448	102.4904
11	2.4295	-0.2793	-0.1429	1.6399	0.2712	2.1346	-0.0496	-0.27	0.284	0.3655	0.1843	-0.2916	-0.4601	0.2454	-0.1252	0.4679	-0.0543	-0.0338	0.25	-0.0401	0.275	-29.1546	21.7116	98.8638
12	0.5022	-0.1721	-0.0972	0.1742	0.3662	0.8328	0.378	-0.5843	-0.5994	0.7508	0.0546	0.007	0.5325	-0.356	0.046	0.8647	-0.2648	-0.0781	0.6089	0.1651	0.4444	-46.9334	-5.816	96.8715
13	0.8397	0.3943	0.6203	0.8564	-0.3323	1.6852	0.8609	-0.8218	-0.4594	0.6436	-0.4858	0.3781	0.4735	-0.2551	0.6182	0.5486	-0.4976	0.1354	0.6181	0.1469	0.3106	-51.6916	-3.4457	89.7887
14	1.3478	-0.076	0.8737	0.6043	0.1879	2.7533	0.0069	0.2292	-0.0329	0.0364	-0.0324	-0.0259	-0.0511	0.2226	0.0156	0.2205	-0.0264	0.0151	0.2012	0.0132	0.2127	-32.6452	10.3048	77.4439
15	2.7994	0.4518	0.0823	1.4971	-0.3384	2.1378	0.0592	0.2195	-0.5705	-0.1925	-0.0139	-0.1357	0.5468	0.2897	-0.0505	0.3569	0.0607	-0.0082	0.2075	-0.0325	0.2782	-26.85	0.7027	80.5856
16	7.4643	-1.4281	4.8121	0.5691	-0.5167	4.3608	0.1006	0.7476	-0.706	-0.6542	-0.0551	0.0758	0.2357	0.8541	0.0585	0.5196	0.0293	0.0276	0.7177	-0.0496	0.4077	-19.1711	8.7784	69.0436
17	1.7459	0.0713	0.4318	1.5864	0.0639	2.2473	-0.0732	0.1781	0.1157	0.078	-0.0331	-0.1919	-0.2575	0.5438	0.1035	0.2523	-0.0676	-0.0287	0.3126	0.0401	0.2544	-20.9737	15.3432	84.263
18	2.4316	0.0106	-0.7874	1.4625	-0.7636	2.66	0.2382	0.3941	0.0447	-0.0059	-0.0038	0.2409	-0.1742	-0.2383	-0.2397	0.2196	0.01	0.0179	0.3748	-0.051	0.265	-45.3124	10.7368	11.1437
19	1.0917	0.0731	0.242	0.578	-0.0043	1.0898	-0.0393	0.1715	-0.0922	-0.0771	-0.0949	0.0511	0.0911	-0.2826	0.1124	0.1602	0.0044	0.0122	0.2353	-0.0356	0.2238	-39.9089	12.3245	17.8552
20	1.6753	0.9944	0.457	3.5149	1.0471	2.404	-0.0461	-0.1942	-0.2154	0.2466	0.0998	0.0422	0.4324	-0.0799	-0.0424	0.2723	-0.0211	0.0137	0.2811	0.0217	0.2842	-39.0069	7.1567	42.5111
21	1.2648	0.2025	-0.1546	1.39	0.7723	2.5019	0.0001	-0.0924	0.0586	-0.0136	-0.0025	0.1258	-0.1559	-0.3931	0.0134	0.1579	0.0318	0.002	0.2599	0.0039	0.2384	-43.1802	20.6776	35.5036
22	3.8733	0.1625	-1.0997	1.4869	-1.1694	1.2054	0.0711	-0.3253	-0.1326	-0.001	-0.1418	0.1131	-0.1886	-0.7845	0.0351	0.3515	-0.0514	0.0633	0.6214	-0.0141	0.4348	-50.0979	12.6385	49.9986
23	2.0974	-0.1781	-0.2848	1.9772	0.4771	2.3566	-0.0059	-0.3789	0.093	0.132	0.0222	-0.2315	0.0081	0.1995	-0.0121	0.1763	0.0033	-0.0052	0.2661	-0.0192	0.2349	-29.8123	17.1447	42.3045
24	1.2498	0.0892	0.0271	1.6061	-0.2545	0.7567	0.204	-0.2632	-0.4004	0.3228	0.0503	0.1033	0.7796	-0.4598	-0.1839	0.4902	-0.2012	0.0142	0.4342	0.0677	0.4763	-48.0925	-3.962	37.8385
25	2.4874	-0.1888	0.0083	0.4509	0.2553	1.988	-0.048	0.2794	-0.326	-0.0693	0.034	-0.0441	0.2262	0.0671	0.0054	0.1968	-0.0122	0.0169	0.2209	-0.0407	0.2732	-31.016	7.4085	20.2103
26	3.2994	0.5927	-0.991	1.8702	-0.0383	2.2304	-0.0756	0.1745	-0.6094	-0.2128	0.0064	-0.2631	0.5212	0.2025	0.0439	0.3055	0.0706	0.032	0.2484	-0.0508	0.3481	-24.8867	1.714	24.432
27	4.1297	-0.2288	-0.1189	1.8005	0.1177	2.006	-0.0621	0.2396	0.0728	-0.078	0.12	-0.209	-0.0737	0.4247	-0.0503	0.1656	-0.0146	0.0239	0.3129	-0.0328	0.2594	-19.9926	14.8678	23.9761
28	8.8578	-0.5546	-2.196	0.6687	-0.6101	1.4516	-0.35	-0.6144	-0.6615	-0.1816	0.0594	-0.4704	0.0174	0.5348	0.2298	0.3737	0.1123	0.0086	0.5682	-0.0432	0.4466	24.8289	6.8339	21.1739
29	0.7334	0.2324	-0.0813	1.0402	-0.1408	1.5415	-0.0562	-0.05	0.0382	-0.0518	0.0811	0.2672	-0.1637	-0.2434	-0.0246	0.1531	0.0171	-0.0138	0.2311	0.0042	0.2512	2.3949	16.0903	15.8917
30	1.7076	-0.9556	-0.5741	3.6035	1.3397	1.9947	0.0355	0.4601	0.1149	-0.4796	-0.0715	0.2748	-0.2701	-0.2037	-0.0324	0.3842	-0.041	-0.0652	0.339	0.0657	0.2639	7.3929	21.0692	-11.7654
31	2.1723	0.743	-0.5598	2.4493	-0.7356	3.6152	-0.0596	0.115	0.0609	-0.1554	0.2156	0.5227	0.1545	-0.788	-0.1196	0.3456	-0.0792	-0.104	0.3701	0.0466	0.4834	-2.3086	7.4606	-6.4556
32	1.5755	0.1041	-0.1807	1.3707	0.1164	2.7679	-0.1788	0.3863	-0.1545	-0.2231	0.1443	0.1675	0.5179	-0.217	0.0254	0.2764	-0.091	-0.0399	0.2073	-0.0226	0.2295	6.9113	7.2743	-4.9866
33	2.2148	0.3233	-0.0816	2.1934	-0.0424	2.3198	-0.1232	0.5698	-0.0436	-0.3938	0.1106	-0.0118	0.0898	0.0253	0.0138	0.3505	-0.0599	-0.0128	0.2975	-0.0178	0.2147	13.7021	11.7104	-13.1866
34	1.2984	-0.1783	-0.1898	1.6596	0.6763	2.0541	-0.0947	0.4256	0.6405	-0.5318	0.1654	0.1516	-0.2121	0.1646	-0.0551	0.6502	0.0139	-0.1285	0.4265	0.1286	0.5182	0.0626	34.413	-8.1172
35	1.2971	-0.4439	-0.1464	1.3953	0.2787	4.7125	0.0157	0.3433	0.1292	-0.2423	-0.019	0.4447	-0.5279	-0.1781	-0.0934	0.4098	0.0903	-0.1064	0.329	0.0458	0.5338	-3.6286	31.2216	-3.1309
36	1.1451	0.0472	0.1249	0.8655	0.1819	1.5146	-0.0089	-0.1454	0.1785	-0.0097	0.0144	0.0694	-0.1186	0.039	0.0022	0.1798	-0.0001	-0.0029	0.1562	-0.0055	0.2369	14.4233	17.0388	10.6866
37	2.1483	-0.3573	0.7265	1.6481	-0.4171	1.5749	-0.243	-0.0221	0.5469	0.1146	0.0822	0.0112	-0.4699	0.1288	0.1116	0.316	-0.0506	-0.0271	0.1801	-0.0168	0.312	21.0301	26.0219	7.1474
38	2.612	0.4798	0.717	1.9902	0.6457	2.5045	-0.0543	0.0754	-0.14	-0.0522	0.1397	-0.2344	0.0146	0.5114	-0.0579	0.1827	-0.0048	0.0087	0.2401	-0.0165	0.2581	26.3747	12.0527	6.8782
39	4.1421	-0.6778	0.6038	1.4417	-0.0253	1.3955	0.2187	-0.1315	-0.3548	0.0117	-0.011	0.0225	0.5351	0.1095	-0.1986	0.3668	0.0554	-0.0205	0.411	0.0233	0.2536	4.8574	11.1256	81.07
40	2.5505	-1.1386	1.4932	1.3096	-1.2213	3.2072	0.1337	-0.3335	-0.267	0.0356	0.1738	0.3499	-0.0668	-0.6067	-0.2389	0.2121	0.0324	-0.0031	0.357	-0.0104	0.2668	-3.4576	19.66	74.3513
41	2.5993	-0.9955	-1.2247	3.7698	0.3274	3.5782	-0.3573	-0.5245	0.095	0.4166	0.117	-0.2896	-0.0325	0.4043	0.1852	0.3125	0.0643	-0.0527	0.548	0.0044	0.2501	12.0469	14.9728	87.7897
42	0.8202	-0.1607	-0.4337	0.4254	0.3725	1.5459	-0.0323	0.0129	-0.0315	-0.0526	-0.0191	0.0018	-0.0517	-0.2191	0.0308	0.2017	0.0079	0.0012	0.2152	0.005	0.2239	5.2285	13.0545	53.2225
43	1.8106	-1.082	0.5738	4.0186	2.7495	3.3713	-0.0887	0.2186	0.256	-0.1285	0.0574	-0.076	-0.4632	0.0578	0.0032	0.3169	0.0637	0.0035	0.2815	0.0318	0.2445	3.7304	27.1252	49.779
44	2.3676	0.7293	-0.9218	4.4638	-1.5792	3.7675	-0.3496	-0.2577	-0.1777	0.4034	0.201	0.5752	0.1284	-0.7954	0.1915	0.2689	-0.0212	0.0827	0.4054	0.0214	0.3406	-2.788	7.1727	56.174
45	1.9459	0.1143	0.0288	2.2545	-1.0203	4.1633	-0.0916	0.0604	-0.2271	-0.1147	-0.1016	0.0851	0.1889	-0.45	0.244	0.2549	-0.033	0.0329	0.4096	0.0279	0.3165	-2.4678	5.2576	49.146
46	0.3753	0.0806	0.1341	1.2868	1.0904	2.1351	-0.0263	0.0514	-0.1313	-0.0033	0.0328	-0.0004	0.3248	-0.1886	0.0065	0.2342	-0.0322	0.023	0.2405	0.0022	0.2519	7.3755	3.684	51.7049
47	0.4735	-0.0876	-0.4031	0.3723	0.3139	2.1522	-0.0401	0.0813	-0.0239	-0.023	-0.0347	0.0501	0.0284	-0.3795	0.0464	0.1849	-0.0153	0.0109	0.2459	0.0227	0.225	6.0064	9.3204	54.1749
48	4.0439	-1.0139	0.1383	4.9201	-0.021	2.4062	-0.2359	-0.1283	-0.234	0.0135	-0.1295	0.1453	0.4461	-0.3502	0.294	0.3032	0.0802	-0.0111	0.5581	-0.0241	0.3719	-3.9641	15.597	40.3749
49	1.7758	0.5508	-0.4118	2.2653	1.4309	2.7392	0.0122	0.1918	0.0955	-0.2085	0.1022	-0.2032	-0.4236	0.1288	-0.075	0.2395	-0.0047	0.0287	0.2155	0.0255	0.2115	13.891	17.9193	43.2065
50	2.0145	-0.0056	0.1278	1.7407	0.5881	1.5406	-0.0973	0.0673	-0.177	0.0785	0.1874	-0.2693	0.228	0.145	-0.0912	0.1906	0.0075	0.0233	0.1901	-0.0058	0.2373	17.5554	4.6582	47.6227
51	1.1366	-1.0005	0.0285	1.6641	0.646	1.8747	0.3592	0.4506	0.2565	-0.7234	-0.3815	-0.0475	-1.1108	-0.0654	0.0119	0.5866	0.1482	-0.0093	0.4533	0.0432	0.3579	-0.6929	31.2472	46.222
52	0.702	-0.2504	-0.3397	0.6272	0.3618	4.2819	0.2152	0.4311	-0.0046	-0.2903	-0.2539	0.2209	-0.3095	-0.054	0.0032	0.3413	0.1781	-0.0603	0.385	-0.0419	0.3107	-6.1366	29.278	54.7269
53	1.0958	-0.3513	-0.2844	0.5291	-0.0277	1.319	0.1847	0.1177	-0.0606	-0.066	-0.1022	0.0793	-0.2927	-0.1288	-0.097	0.2496	0.0425	-0.0153	0.2067	-0.0349	0.261	9.0677	24.864	62.3005
54	3.6163	0.1985	-0.6258	0.3215	0.2239	1.1521	0.0253	-0.2296	0.1416	0.1144	0.0817	-0.0922	0.0871	0.2161	-0.0789	0.2021	0.0417	-0.0159	0.2867	0.0102	0.2199	17.5725	12.9821	72.0664
55	2.464	-0.3238	0.2784	1.3496	-0.0768	1.664	-0.039	-0.2024	0.4339	0.186	0.0693	-0.1481	-0.3704	0.1225	-0.0478	0.2696	-0.0064	0.0089	0.2072	-0.0407	0.2729	19.1874	27.1989	64.2383
56	3.6465	0.9671	-2.0297	0.8942	-0.8895	2.8349	-0.1172	-1.4198	0.6724	0.4485	-0.0821	0.1236	-0.2893	0.2876	0.1957	0.4209	0.0325	-0.059	0.7691	-0.1463	0.4424	27.9714	19.5383	76.0314
57	2.8176	0.451	-0.3911	1.6528	0.234	0.6145	-0.0173	-0.442	-0.352	0.1399	0.0064	-0.166	0.2654	0.1294	0.0044	0.2254	0.0418	-0.0202	0.2754	0.0357	0.2865	22.6339	7.9715	66.5586
58	2.5921	0.485	-0.2848	1.3668	0.3704	1.592	-0.1133	0.2656	-0.0616	-0.08	0.1086	-0.2892	-0.0324	0.3753	0.0208	0.1723	-0.0056	0.0196	0.3277	0.0015	0.2714	28.1633	16.368	56.9922

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 8 through 23 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 38 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 39 through 48 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 49 through 78 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 79 through 93 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 94 through 104 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 105 through 117 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 118 through 147 )
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 148 through 166 )
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 167 through 187 )
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 188 through 210 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 6 through 23 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 24 through 48 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 49 through 93 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 94 through 147 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 148 through 166 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 167 through 210 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 7 through 38 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 39 through 66 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 67 through 93 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 94 through 152 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 153 through 166 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 167 through 210 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 6 through 48 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 49 through 104 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 105 through 147 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 148 through 210 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid -4 through 12 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 13 through 66 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 67 through 93 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 94 through 117 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 118 through 152 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 153 through 210 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 8 through 23 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 24 through 48 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 49 through 93 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 94 through 147 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 148 through 210 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 8 through 23 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 24 through 38 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 39 through 48 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 49 through 78 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 79 through 93 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 94 through 104 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 105 through 117 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 118 through 131 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 132 through 152 )
48	X-RAY DIFFRACTION	48	chain 'G' and (resid 153 through 166 )
49	X-RAY DIFFRACTION	49	chain 'G' and (resid 167 through 187 )
50	X-RAY DIFFRACTION	50	chain 'G' and (resid 188 through 210 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 5 through 23 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 24 through 48 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 49 through 66 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 67 through 93 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 94 through 147 )
56	X-RAY DIFFRACTION	56	chain 'H' and (resid 148 through 166 )
57	X-RAY DIFFRACTION	57	chain 'H' and (resid 167 through 187 )
58	X-RAY DIFFRACTION	58	chain 'H' and (resid 188 through 209 )

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