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

ID or keywords:

Entry

Database: PDB / ID: 9drd

Title

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (Apo, monoclinic P form 2)

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: 1.65 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 (Apo, monoclinic P form 2)
Authors: Lovell, S. / Liu, L. / Buchko, G.W. / Battaile, K.P.

History

Deposition	Sep 25, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 2, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9drd.cif.gz	653.8 KB	Display	PDBx/mmCIF format
PDB format	pdb9drd.ent.gz	542.2 KB	Display	PDB format
PDBx/mmJSON format	9drd.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9drd_validation.pdf.gz	514.3 KB	Display	wwPDB validaton report
Full document	9drd_full_validation.pdf.gz	539.6 KB	Display
Data in XML	9drd_validation.xml.gz	75.3 KB	Display
Data in CIF	9drd_validation.cif.gz	99.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dr/9drd ftp://data.pdbj.org/pub/pdb/validation_reports/dr/9drd	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

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

1

A: ADP-ribose pyrophosphatase

C: ADP-ribose pyrophosphatase

hetero molecules

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

2

B: ADP-ribose pyrophosphatase

D: ADP-ribose pyrophosphatase

hetero molecules

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

3

E: ADP-ribose pyrophosphatase

G: ADP-ribose pyrophosphatase

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

4

F: ADP-ribose pyrophosphatase

H: ADP-ribose pyrophosphatase

hetero molecules

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

Unit cell

Length a, b, c (Å)	92.737, 79.718, 115.710
Angle α, β, γ (deg.)	90.00, 90.35, 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 Details: HS11286 / 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-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 853 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.16 Å³/Da / Density % sol: 43.08 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Crystal Screen B10: 30% w/v Polyethylene glycol 4,000, 0.1 M Tris hydrochloride pH 8.5, 0.2 M Sodium acetate trihydrate, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate 13779 well B10 drop 1, ...Details: Crystal Screen B10: 30% w/v Polyethylene glycol 4,000, 0.1 M Tris hydrochloride pH 8.5, 0.2 M Sodium acetate trihydrate, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate 13779 well B10 drop 1, Puck: PSL-1015, Cryo: crystallant solution.

Crystal

Density Matthews: 2.16 Å³/Da / Density % sol: 43.08 %

Crystal grow

Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Crystal Screen B10: 30% w/v Polyethylene glycol 4,000, 0.1 M Tris hydrochloride pH 8.5, 0.2 M Sodium acetate trihydrate, KlpnC.20447.a.B1.PB00133 at 26 mg/mL. plate 13779 well B10 drop 1, ...

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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: Feb 10, 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: 1.65→49.22 Å / Num. obs: 202340 / % possible obs: 99.9 % / Redundancy: 6.9 % / CC_1/2: 0.999 / R_merge(I) obs: 0.056 / R_pim(I) all: 0.023 / R_rim(I) all: 0.06 / Χ²: 1 / Net I/σ(I): 15.4 / Num. measured all: 1387845
Reflection shell	Resolution: 1.65→1.68 Å / % possible obs: 99.9 % / Redundancy: 6.9 % / R_merge(I) obs: 0.884 / Num. measured all: 69389 / Num. unique obs: 10012 / CC_1/2: 0.85 / R_pim(I) all: 0.361 / R_rim(I) all: 0.956 / Χ²: 1.04 / Net I/σ(I) obs: 2

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Processing

Software

Name	Version	Classification
PHENIX	(dev_5267: ???)	refinement
Aimless		data scaling
XDS		data reduction
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.65→49.22 Å / SU ML: 0.19 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.9 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2026	10310	5.11 %
R_work	0.1743	-	-
obs	0.1757	201638	99.57 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.65→49.22 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12545	0	28	853	13426

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	12911
X-RAY DIFFRACTION	f_angle_d	0.891	17519
X-RAY DIFFRACTION	f_dihedral_angle_d	15.108	4707
X-RAY DIFFRACTION	f_chiral_restr	0.059	1954
X-RAY DIFFRACTION	f_plane_restr	0.01	2289

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 (%)
1.65-1.67	0.2823	341	0.2541	6362	X-RAY DIFFRACTION	100
1.67-1.69	0.2679	360	0.238	6336	X-RAY DIFFRACTION	100
1.69-1.71	0.2659	359	0.2225	6345	X-RAY DIFFRACTION	100
1.71-1.73	0.2493	323	0.2232	6387	X-RAY DIFFRACTION	100
1.73-1.75	0.2693	336	0.2343	6386	X-RAY DIFFRACTION	100
1.75-1.78	0.3042	311	0.2655	6407	X-RAY DIFFRACTION	100
1.78-1.8	0.2882	349	0.2535	6369	X-RAY DIFFRACTION	100
1.8-1.83	0.2804	277	0.2292	6399	X-RAY DIFFRACTION	100
1.83-1.86	0.2626	329	0.2157	6401	X-RAY DIFFRACTION	100
1.86-1.89	0.2306	327	0.1934	6366	X-RAY DIFFRACTION	100
1.89-1.92	0.2444	361	0.1859	6310	X-RAY DIFFRACTION	100
1.92-1.96	0.2008	337	0.1769	6378	X-RAY DIFFRACTION	100
1.96-1.99	0.2156	356	0.1718	6359	X-RAY DIFFRACTION	100
1.99-2.03	0.195	361	0.169	6390	X-RAY DIFFRACTION	100
2.03-2.08	0.2055	343	0.1756	6324	X-RAY DIFFRACTION	100
2.08-2.13	0.2069	357	0.181	6368	X-RAY DIFFRACTION	100
2.13-2.18	0.2336	321	0.181	6407	X-RAY DIFFRACTION	100
2.18-2.24	0.1953	379	0.1662	6374	X-RAY DIFFRACTION	100
2.24-2.31	0.2001	335	0.1643	6386	X-RAY DIFFRACTION	100
2.31-2.38	0.1954	339	0.1673	6388	X-RAY DIFFRACTION	100
2.38-2.46	0.2032	337	0.168	6411	X-RAY DIFFRACTION	100
2.46-2.56	0.1998	320	0.1652	6417	X-RAY DIFFRACTION	100
2.56-2.68	0.1916	370	0.1703	6327	X-RAY DIFFRACTION	100
2.68-2.82	0.2111	351	0.1878	6379	X-RAY DIFFRACTION	100
2.82-3	0.2146	356	0.1824	6394	X-RAY DIFFRACTION	100
3-3.23	0.1998	336	0.1811	6415	X-RAY DIFFRACTION	100
3.23-3.55	0.1992	391	0.1716	6326	X-RAY DIFFRACTION	99
3.55-4.07	0.182	378	0.1549	6355	X-RAY DIFFRACTION	99
4.07-5.12	0.1562	355	0.133	6428	X-RAY DIFFRACTION	99
5.13-49.22	0.2113	315	0.1864	6434	X-RAY DIFFRACTION	97

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	5.2355	0.5367	-1.274	2.0523	-0.1087	1.7235	-0.0331	-0.4173	-0.0886	0.0177	0.0439	0.1887	0.0376	-0.3434	0.0055	0.2626	-0.003	0.0005	0.4262	0.0213	0.2615	33.6701	-10.1755	-22.3861
2	3.5406	2.0549	2.0578	3.4619	2.4011	3.9006	0.1204	0.0547	0.0324	0.045	0.0021	-0.3439	-0.1866	0.1781	-0.1269	0.2032	-0.0369	0.0024	0.2801	0.0154	0.2707	44.0318	-1.9387	-21.0041
3	0.7134	0.6834	-0.7837	1.7385	-1.6037	3.3754	0.0377	-0.1323	-0.0639	0.3432	-0.0103	-0.1388	-0.2619	0.2886	-0.0437	0.2458	0.0225	-0.0428	0.231	-0.0031	0.2668	42.6833	-5.4154	-3.54
4	1.7943	1.7159	-0.5005	4.0376	-1.8604	2.1055	0.0636	-0.4273	-0.0166	0.6083	-0.1947	-0.4388	-0.2812	0.1653	0.0573	0.4335	-0.0006	-0.0735	0.3121	-0.0582	0.2595	38.9608	0.8401	11.6428
5	3.6054	-1.2446	-1.1651	2.9653	-0.196	4.591	-0.0362	-0.1812	0.0955	0.2183	-0.0075	-0.4819	0.1814	0.7416	0.0344	0.3675	0.0468	-0.1552	0.3896	0.012	0.4613	48.6727	-12.5643	6.4444
6	1.4463	0.3679	-0.328	1.6045	-0.2645	2.6445	-0.055	-0.3728	-0.1291	0.3635	-0.0421	-0.2486	0.1993	0.2985	0.0864	0.32	0.0472	-0.0757	0.2755	0.0291	0.2601	40.5951	-11.5744	6.5022
7	2.5581	-0.0835	0.4405	2.2335	-0.3215	3.0968	0.0229	-0.5055	-0.0257	0.3551	-0.0041	0.1418	-0.079	-0.2045	-0.0188	0.358	0.0204	-0.0053	0.3024	0.0134	0.2031	29.6682	-8.9611	12.0349
8	7.8079	1.3056	1.2277	2.5504	0.4979	2.4383	0.3301	0.2046	-0.4873	0.06	-0.2075	-0.0256	0.5747	-0.1571	-0.0941	0.3802	-0.0454	0.0091	0.408	-0.0751	0.2589	40.1043	-9.594	34.9765
9	4.7097	1.998	2.2674	2.3355	1.2354	4.5924	-0.0183	0.4608	-0.1277	-0.1669	0.088	-0.1573	0.0326	0.2314	-0.0427	0.2213	-0.0355	0.0067	0.3295	0.0222	0.231	44.0023	-2.211	36.9023
10	0.5425	0.2942	-0.2924	0.3813	-0.5967	1.754	-0.0005	-0.0484	0.063	0.0855	-0.029	0.0079	-0.2255	0.2676	0.0151	0.2231	-0.0255	-0.0082	0.2178	-0.0032	0.221	41.0544	-2.6708	63.6072
11	1.723	-0.8784	-0.5313	3.4441	1.1155	4.2604	-0.0155	0.0454	-0.0303	-0.074	0.0449	-0.2833	-0.0108	0.6984	-0.069	0.2254	0.0282	0.0361	0.3806	-0.022	0.2976	48.4376	-14.1067	63.6453
12	0.5242	0.1137	-0.2573	0.8681	-1.204	3.9307	-0.0733	-0.0419	-0.0997	0.0645	0.0166	-0.0887	0.1201	0.2639	0.06	0.2123	0.0295	0.001	0.2131	-0.0203	0.2275	39.3009	-13.4066	62.7995
13	4.4297	0.9659	1.3202	6.3289	0.4963	1.7588	0.057	0.333	-0.258	-0.5775	-0.3165	-0.5117	0.2303	1.1986	0.2986	0.3357	-0.0359	0.0333	0.6559	0.0494	0.4105	52.0196	-4.2028	73.5111
14	3.163	-0.9453	-0.0782	3.3117	-1.9091	4.773	0.0242	-0.1027	0.1736	0.1555	0.1074	0.2505	-0.5103	-0.2273	-0.0838	0.2129	0.008	0.0178	0.158	-0.0275	0.1877	31.4861	-2.2761	72.4087
15	2.9423	0.0305	-0.0995	3.3028	-1.6165	3.2974	-0.0657	-0.1048	-0.2973	-0.0743	0.1917	0.3516	0.3241	-0.2744	-0.1239	0.2004	-0.0162	0.0097	0.1973	0.0076	0.2288	28.3882	-15.2645	67.8413
16	0.5182	-0.3562	0.8415	1.5031	-0.0039	1.9652	-0.0841	-0.2827	0.2147	0.5769	-0.0489	-0.1921	0.0478	-0.1291	0.1193	0.657	-0.0635	-0.0853	0.3681	-0.0886	0.3949	46.2767	14.246	8.0624
17	1.1291	0.0047	-1.3963	1.5082	-1.1059	7.2023	-0.0882	-0.0105	0.1565	-0.0054	-0.1064	-0.1113	-0.7055	-0.0587	0.1841	0.4036	-0.1024	-0.0775	0.2994	-0.0348	0.5133	49.1665	11.5212	-4.5529
18	4.1601	0.9732	1.5265	1.4989	1.6052	1.7889	0.0359	-0.0785	0.4752	0.4254	-0.0104	-0.2158	0.217	0.3278	0.1206	0.8397	-0.324	-0.3864	0.667	0.0367	0.6959	52.0536	9.4172	16.545
19	3.8389	1.4895	0.9455	0.6312	0.0968	1.7378	-0.1692	0.2274	-0.5359	0.0128	0.174	-0.312	-0.2945	0.0913	0.0003	0.2975	0.0122	-0.0279	0.1532	0.0053	0.3538	35.6107	4.3951	-5.1534
20	5.0638	0.2861	-0.9244	1.0736	-0.1782	1.2974	0.0813	0.0627	0.0455	-0.0159	0.0191	0.0535	0.0123	-0.1642	-0.083	0.179	0.001	-0.0196	0.1984	0.01	0.1838	29.4139	-8.4066	-14.4944
21	3.1369	0.9607	0.4512	4.4211	1.385	2.1418	-0.4369	0.3649	0.811	-0.5086	0.1367	-0.3956	-0.8673	0.0973	0.2317	0.4637	0.0485	-0.063	0.2232	0.0834	0.4757	24.2764	8.4612	-12.0767
22	3.3416	0.8596	0.6403	2.2849	0.3711	2.0155	0.0171	-0.1629	0.2113	0.0539	-0.0073	0.0267	-0.3532	-0.1954	0.0163	0.3023	0.0776	-0.0303	0.1983	-0.0186	0.2618	25.7777	3.4171	-3.7089
23	9.2826	-2.4722	-6.244	1.0121	0.9771	6.7827	0.2861	0.2238	0.2877	-0.2149	-0.0929	0.1742	-0.3618	-0.3175	-0.139	0.2945	0.0287	-0.0208	0.4042	0.0366	0.352	18.5877	-2.5089	-19.205
24	2.5198	-0.1102	1.184	2.1403	-0.5545	2.5767	-0.0047	-0.2163	-0.219	0.2069	0.1386	0.234	0.066	-0.5542	-0.0804	0.192	0.0068	0.0184	0.2687	0.0296	0.2449	20.5122	-9.4327	-4.3012
25	1.0735	0.8537	0.3582	2.2885	-1.2599	1.5436	0.3588	-0.3831	0.2697	0.8369	-0.2657	0.101	-1.418	0.0215	0.0355	0.6573	-0.1429	-0.0373	0.4192	-0.0534	0.3297	46.1595	10.9179	69.7965
26	0.5326	-0.2842	-0.0324	0.6518	-0.8665	7.8315	0.3347	-0.3183	0.0131	0.1953	-0.054	-0.1524	-0.256	0.0036	-0.264	0.349	-0.1472	-0.0407	0.3284	0.0257	0.2929	50.6117	10.0935	54.0881
27	1.5498	0.4378	0.5334	0.4503	0.4308	0.4197	0.1536	-0.1051	0.153	0.2142	-0.0009	-0.2993	-0.1783	0.6395	0.244	0.5031	-0.4466	-0.1887	0.748	0.0301	0.3267	54.2542	6.6362	74.8745
28	1.3028	0.5707	-0.5004	1.0038	-0.1321	1.5288	0.1149	-0.1506	-0.119	0.1019	-0.1168	-0.1421	-0.2654	0.113	-0.0061	0.2377	-0.0424	-0.034	0.1759	0.0403	0.2193	36.6838	4.5532	53.4147
29	4.4497	-0.5021	-0.9858	0.3457	-0.1273	1.8199	0.0311	0.2147	-0.0555	-0.1388	0.0667	0.1017	0.0499	-0.1297	-0.062	0.224	-0.0555	-0.0166	0.2914	-0.0219	0.2205	28.9844	-7.4229	43.5914
30	4.1227	0.6129	1.1827	4.9478	0.7371	3.1042	-0.3002	0.6812	0.6903	-0.7426	0.3568	0.1572	-0.638	0.1336	-0.0259	0.3963	-0.0096	0.0026	0.3098	0.1117	0.3526	26.0321	10.0667	47.0052
31	3.8398	0.688	0.4521	1.3413	0.114	2.0519	-0.0727	0.1203	0.3185	-0.1176	0.0883	0.2664	-0.2338	-0.2796	-0.0124	0.2229	0.0098	-0.0169	0.1975	0.0291	0.2468	24.8738	3.688	53.3595
32	3.5111	-2.4298	0.4806	2.5492	1.529	4.0492	-0.4586	0.3164	0.9118	-0.5954	0.3497	-0.0696	-0.5455	-0.558	0.0872	0.6092	-0.0397	-0.0042	0.7262	0.1806	0.5505	27.3957	2.2172	34.2714
33	4.3604	-0.619	0.2491	2.4717	-0.5703	1.9422	0.0313	0.3907	-0.5165	-0.062	-0.0325	0.1613	0.3864	-0.1773	-0.0571	0.2313	-0.0511	-0.0066	0.2633	-0.059	0.255	23.4705	-12.1064	48.8299
34	4.7235	-0.635	-0.4781	2.6846	-0.4019	2.6381	-0.0671	-0.2327	-0.0028	0.0112	0.1685	0.4024	-0.0759	-0.5115	-0.0661	0.1583	0.0147	-0.0022	0.2778	0.008	0.254	17.518	-3.9383	58.7573
35	2.1191	1.0107	-0.6271	2.2654	0.5259	3.7406	0.0835	-0.7357	0.9	0.1109	0.1578	-0.1918	-0.3782	0.0127	-0.2102	0.2867	0.0087	0.0168	0.3736	-0.059	0.3347	-4.9727	-2.9416	50.8545
36	4.842	-2.1467	-2.5981	2.4169	2.4397	3.904	0.1542	-0.577	0.182	-0.1133	0.1645	-0.2838	-0.1784	0.4282	-0.2237	0.2316	0.0305	0.0116	0.3362	0.0134	0.2559	-2.9293	-9.814	49.3594
37	1.0337	-0.5809	1.2954	1.0172	-0.7242	2.9229	-0.0178	0.0483	-0.0347	-0.229	0.0453	-0.0239	0.0253	0.184	-0.0706	0.2586	-0.0026	0.0251	0.2391	0.0119	0.2325	-3.6502	-7.3441	31.5041
38	1.4039	-1.0002	1.2675	2.7428	-1.1018	2.5043	0.2704	0.4208	-0.1742	-0.5543	-0.1102	-0.0179	0.548	0.4479	-0.1195	0.4244	0.0708	0.0102	0.2846	-0.0418	0.2193	-6.5077	-14.2998	16.2787
39	3.9646	0.5422	0.5766	4.2168	-0.0453	5.8711	0.0755	0.149	0.12	0.1549	-0.0452	-0.6507	-0.0994	1.0481	-0.0519	0.3408	-0.0809	0.0311	0.393	0.0273	0.3278	2.0691	0.1064	21.4678
40	1.3327	0.1195	0.3272	2.5886	-1.8051	4.1378	-0.1838	0.1552	0.2175	-0.1734	0.1906	0.021	-0.4522	-0.0586	-0.0035	0.3298	-0.0363	-0.0072	0.1873	0.0196	0.24	-7.1818	-0.7958	24.9843
41	1.9216	-2.5706	1.0768	6.8499	-2.4417	0.8959	0.2341	0.698	-0.3473	-0.712	-0.2662	-0.5729	-0.1597	1.075	0.0382	0.5774	0.0088	0.0895	0.6712	-0.0104	0.3536	-1.6811	-4.9808	8.0139
42	2.8632	0.2207	0.1875	2.3004	-0.8108	3.7857	-0.0287	0.3279	0.0199	-0.3771	0.0677	0.3145	-0.1453	-0.1985	-0.0369	0.3729	0.028	-0.0368	0.2585	-0.0025	0.2219	-16.2364	-5.3251	15.3166
43	3.8079	0.9291	-1.5649	1.8643	-0.9519	3.4201	0.1983	0.3598	0.0248	-0.0191	0.0024	0.258	-0.1594	-0.2045	-0.1666	0.2137	0.0187	-0.0038	0.3766	-0.0603	0.2623	0.7998	29.8891	11.1281
44	2.1658	0.9901	-0.5488	4.7682	0.6328	5.9877	-0.1476	0.4015	-0.2096	-0.2984	-0.0995	-0.0594	0.0168	-0.0752	0.2371	0.3051	-0.0079	0.0211	0.4743	-0.0244	0.2326	12.2125	30.7612	0.432
45	1.0515	0.707	0.9054	1.2473	1.4742	3.1914	0.051	-0.0255	-0.0979	0.1617	-0.0308	-0.0342	0.2205	-0.2677	-0.0476	0.1908	-0.0064	-0.0017	0.2517	-0.0359	0.2541	3.8218	32.097	26.8041
46	2.3496	1.0606	0.2848	3.5699	0.9154	2.1979	-0.0092	-0.277	-0.1734	0.249	-0.0083	0.1535	0.4014	-0.2916	0.0109	0.2485	-0.0354	0.002	0.2381	0.034	0.2107	7.2965	26.6762	42.4408
47	2.3525	-0.6898	0.6966	3.9189	-0.312	6.1518	0.1201	0.1369	0.0229	-0.3145	-0.0651	0.4152	-0.1419	-1.0626	-0.0019	0.1886	0.0376	-0.0068	0.377	0.0114	0.2966	-2.151	40.1459	36.3371
48	1.262	0.1918	0.0428	1.4062	1.3385	4.1436	-0.017	-0.0923	0.0585	0.0313	0.0642	0.001	-0.2209	-0.2745	-0.0182	0.2008	0.0273	0.0039	0.2398	-0.0065	0.248	7.0011	39.9769	35.0096
49	4.812	-0.6196	-1.511	3.5755	-0.2506	2.6662	0.0756	0.1878	0.726	0.1987	-0.3661	0.3945	-0.248	-1.0613	0.3207	0.3621	-0.0626	0.0109	0.6228	0.0433	0.4736	-3.6591	32.0302	49.8555
50	2.6254	-0.3914	-0.2999	2.4457	0.5792	3.1994	-0.02	-0.3136	0.0395	0.1631	0.116	-0.2561	0.0598	0.2785	-0.0896	0.188	0.0172	-0.0167	0.2518	-0.0138	0.2168	16.683	36.4097	42.2278
51	0.4811	-0.2215	-0.3472	1.7057	-0.7847	2.192	0.5498	0.4519	-0.3522	-1.1815	-0.3094	0.1858	1.2255	0.2545	-0.053	0.8954	0.2776	-0.1015	0.5839	-0.14	0.497	0.1182	-26.2644	19.0804
52	0.4224	0.4426	0.4767	0.6368	0.371	3.5375	0.5404	0.5484	-0.212	-0.3608	-0.412	-0.2761	0.1066	-0.0794	0.248	0.5179	0.3881	0.0552	0.5952	-0.091	0.3779	4.6224	-23.3537	26.72
53	4.1621	-0.8945	0.303	0.8955	0.4131	2.1807	0.0281	0.1259	0.0248	0.0312	-0.0439	-0.1042	0.3155	0.0048	0.0237	0.3369	0.0227	0.0139	0.2049	0.0234	0.3116	-9.9868	-17.9017	33.0948
54	5.5862	0.2165	0.907	0.5638	0.2632	2.2578	-0.0532	-0.1726	0.0859	0.0057	0.025	0.1127	-0.1928	-0.4127	0.0423	0.2409	0.0578	0.0012	0.2711	-0.0091	0.2042	-17.2939	-4.9942	41.9356
55	3.7894	-0.5532	-0.89	2.0653	0.5138	2.9489	0.0304	-0.1649	-0.4487	0.2644	-0.0213	0.2339	0.6354	-0.3249	-0.0306	0.3943	-0.076	-0.001	0.2433	0.0206	0.3095	-20.1891	-19.79	35.3085
56	3.5271	2.2045	4.3185	1.7748	2.4479	5.4458	0.0686	-1.0163	-0.4191	0.3232	-0.1788	-0.1422	0.3301	-1.186	0.0981	0.3434	-0.0753	0.0547	0.7945	0.0595	0.3458	-27.6828	-11.4011	46.6658
57	4.4373	0.5601	-0.9428	2.4579	-0.3299	1.818	0.0325	-0.2462	0.5656	0.0117	-0.0724	0.209	-0.5359	-0.4884	0.0351	0.3081	0.0904	-0.0431	0.3327	-0.0767	0.2914	-22.6682	-0.576	36.4266
58	6.4025	0.9407	-0.0433	3.7793	-0.0405	3.1395	-0.05	0.2127	0.2302	-0.2801	-0.0631	0.5296	0.0211	-0.9056	0.0866	0.2574	0.0122	-0.0277	0.4007	-0.0479	0.2713	-28.8498	-9.1006	27.0791
59	1.9965	-0.3712	-0.0443	2.0118	0.9589	4.6067	0.0457	-0.3862	-0.8128	0.3993	0.2625	0.0584	1.0948	-0.1829	-0.0359	0.5873	-0.1313	-0.0293	0.3657	0.1254	0.4615	1.3819	13.9365	41.2438
60	0.4551	-0.2297	0.6245	1.1444	-0.3868	5.3322	0.3904	-0.175	-0.4998	0.0188	0.0699	0.1107	0.7826	0.1357	-0.3603	0.4339	-0.1752	-0.0214	0.3997	-0.0069	0.5256	-3.0213	15.1243	27.2949
61	4.9777	0.463	1.3134	2.5398	-0.8764	7.297	0.2464	-0.6462	-0.4599	0.9207	-0.1218	0.085	0.2202	-0.5625	-0.27	0.5585	-0.2168	0.1119	0.6013	0.077	0.4405	-5.3475	18.0485	48.4848
62	3.3421	1.1043	0.394	0.9474	-0.36	1.3457	-0.0464	0.0037	-0.1971	-0.0162	0.0924	0.0142	0.2468	-0.081	-0.0507	0.2527	-0.0301	0.0323	0.2127	-0.0481	0.3254	10.309	21.5009	26.1457
63	4.1771	-0.0444	0.8756	1.0362	0.3234	1.5069	0.0003	0.2454	0.1098	-0.1295	0.0183	-0.14	-0.1073	0.2515	-0.031	0.1911	-0.0225	0.0203	0.2768	-0.0115	0.1916	17.178	33.8055	15.8124
64	3.7449	0.2868	-1.2807	1.7842	-0.0457	2.4065	-0.0819	0.2232	-0.6956	-0.2246	0.0488	-0.2798	0.5396	0.1621	0.0444	0.3333	0.039	0.0187	0.2456	-0.07	0.4003	20.749	20.0971	23.8754
65	4.0661	-0.2605	4.976	0.553	-0.379	6.07	-0.0574	1.4503	-0.6862	-0.5935	0.3003	-0.2338	0.1579	0.858	-0.1451	0.3857	-0.0302	0.049	0.7166	-0.1795	0.4476	26.8769	27.4368	10.3661
66	5.0786	-0.7838	-1.2583	2.6378	0.3833	2.1808	0.0566	0.2908	0.5858	-0.0357	-0.0083	-0.122	-0.3806	0.1294	-0.0766	0.2261	-0.0427	-0.0013	0.2877	0.0388	0.2748	22.3954	39.1154	20.7007
67	4.8865	-0.3919	0.3172	3.1068	0.3096	2.582	-0.0236	-0.3977	0.1043	0.1483	0.1161	-0.4355	0.1639	0.5478	-0.054	0.1605	0.0232	0.0037	0.3239	-0.0318	0.2538	29.1731	31.763	30.7179

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid -4 through 23 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 24 through 48 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 49 through 66 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 67 through 93 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 94 through 117 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 118 through 166 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 167 through 210 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 7 through 23 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 24 through 48 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 49 through 93 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 94 through 117 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 118 through 152 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 153 through 166 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 167 through 187 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 188 through 210 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 8 through 23 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 24 through 38 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 39 through 48 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 49 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 117 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 118 through 147 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 148 through 166 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 167 through 210 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 5 through 23 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 24 through 38 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 39 through 48 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 49 through 66 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 67 through 93 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 94 through 117 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 118 through 152 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 153 through 166 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 167 through 187 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 188 through 210 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 8 through 23 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 24 through 48 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 49 through 66 )
38	X-RAY DIFFRACTION	38	chain 'E' and (resid 67 through 93 )
39	X-RAY DIFFRACTION	39	chain 'E' and (resid 94 through 117 )
40	X-RAY DIFFRACTION	40	chain 'E' and (resid 118 through 147 )
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 148 through 166 )
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 167 through 210 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 8 through 38 )
44	X-RAY DIFFRACTION	44	chain 'F' and (resid 39 through 48 )
45	X-RAY DIFFRACTION	45	chain 'F' and (resid 49 through 66 )
46	X-RAY DIFFRACTION	46	chain 'F' and (resid 67 through 93 )
47	X-RAY DIFFRACTION	47	chain 'F' and (resid 94 through 117 )
48	X-RAY DIFFRACTION	48	chain 'F' and (resid 118 through 152 )
49	X-RAY DIFFRACTION	49	chain 'F' and (resid 153 through 166 )
50	X-RAY DIFFRACTION	50	chain 'F' and (resid 167 through 210 )
51	X-RAY DIFFRACTION	51	chain 'G' and (resid 7 through 23 )
52	X-RAY DIFFRACTION	52	chain 'G' and (resid 24 through 48 )
53	X-RAY DIFFRACTION	53	chain 'G' and (resid 49 through 66 )
54	X-RAY DIFFRACTION	54	chain 'G' and (resid 67 through 93 )
55	X-RAY DIFFRACTION	55	chain 'G' and (resid 94 through 147 )
56	X-RAY DIFFRACTION	56	chain 'G' and (resid 148 through 166 )
57	X-RAY DIFFRACTION	57	chain 'G' and (resid 167 through 187 )
58	X-RAY DIFFRACTION	58	chain 'G' and (resid 188 through 210 )
59	X-RAY DIFFRACTION	59	chain 'H' and (resid 7 through 23 )
60	X-RAY DIFFRACTION	60	chain 'H' and (resid 24 through 38 )
61	X-RAY DIFFRACTION	61	chain 'H' and (resid 39 through 48 )
62	X-RAY DIFFRACTION	62	chain 'H' and (resid 49 through 66 )
63	X-RAY DIFFRACTION	63	chain 'H' and (resid 67 through 93 )
64	X-RAY DIFFRACTION	64	chain 'H' and (resid 94 through 147 )
65	X-RAY DIFFRACTION	65	chain 'H' and (resid 148 through 166 )
66	X-RAY DIFFRACTION	66	chain 'H' and (resid 167 through 187 )
67	X-RAY DIFFRACTION	67	chain 'H' and (resid 188 through 210 )

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