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

ID or keywords:

Entry

Database: PDB / ID: 9drf

Title

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (DTP 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: 1.78 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 (DTP bound, P21 form)
Authors: Liu, L. / Lovell, S. / 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	9drf.cif.gz	666.5 KB	Display	PDBx/mmCIF format
PDB format	pdb9drf.ent.gz	552 KB	Display	PDB format
PDBx/mmJSON format	9drf.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/dr/9drf ftp://data.pdbj.org/pub/pdb/validation_reports/dr/9drf	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) #177 - Sep 2014 Apoptosomes similarity (1) #238 - Oct 2019 Ribonucleotide Reductase similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1)

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

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

1

A: ADP-ribose pyrophosphatase

B: ADP-ribose pyrophosphatase

hetero molecules

defined by author&software
Evidence: gel filtration
50.5 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
50.5 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
50.5 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
50.5 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	93.034, 80.131, 116.189
Angle α, β, γ (deg.)	90.00, 90.13, 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-DTP / 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE Mass: 491.182 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₆N₅O₁₂P₃ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Mg / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 677 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	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: 2.19 Å³/Da / Density % sol: 43.78 %
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 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE (DTP), Puck: PSL- ...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 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE (DTP), Puck: PSL-1510, Cryo: 30% (v/v) PEG 3350, 0.2 M sodium acetate, 0.1 M Tris 8.4.

Crystal

Density Matthews: 2.19 Å³/Da / Density % sol: 43.78 %

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 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE (DTP), Puck: PSL- ...

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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: 1.78→49.23 Å / Num. obs: 163324 / % possible obs: 99.9 % / Redundancy: 6.8 % / CC_1/2: 0.999 / R_merge(I) obs: 0.068 / R_pim(I) all: 0.028 / R_rim(I) all: 0.073 / Χ²: 1.03 / Net I/σ(I): 12.6 / Num. measured all: 1115757
Reflection shell	Resolution: 1.78→1.83 Å / % possible obs: 100 % / Redundancy: 7 % / R_merge(I) obs: 1.136 / Num. measured all: 83689 / Num. unique obs: 11978 / CC_1/2: 0.787 / R_pim(I) all: 0.462 / R_rim(I) all: 1.228 / Χ²: 1.03 / Net I/σ(I) obs: 1.7

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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: 1.78→49.23 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 26.49 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2175	8036	4.93 %
R_work	0.1789	-	-
obs	0.1808	163159	99.83 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.78→49.23 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12536	0	247	677	13460

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.01	13178
X-RAY DIFFRACTION	f_angle_d	1.048	17943
X-RAY DIFFRACTION	f_dihedral_angle_d	17.85	4965
X-RAY DIFFRACTION	f_chiral_restr	0.07	1984
X-RAY DIFFRACTION	f_plane_restr	0.011	2291

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 (%)
1.78-1.8	0.4497	277	0.3751	5065	X-RAY DIFFRACTION	100
1.8-1.82	0.358	298	0.3418	5162	X-RAY DIFFRACTION	100
1.82-1.84	0.3564	264	0.3139	5076	X-RAY DIFFRACTION	100
1.84-1.87	0.3058	278	0.2891	5175	X-RAY DIFFRACTION	100
1.87-1.89	0.3271	262	0.2589	5152	X-RAY DIFFRACTION	100
1.89-1.92	0.2772	248	0.24	5184	X-RAY DIFFRACTION	100
1.92-1.94	0.2638	226	0.2235	5174	X-RAY DIFFRACTION	100
1.94-1.97	0.2629	281	0.2182	5145	X-RAY DIFFRACTION	100
1.97-2	0.2815	248	0.211	5183	X-RAY DIFFRACTION	100
2-2.04	0.2388	259	0.2093	5163	X-RAY DIFFRACTION	100
2.04-2.07	0.25	230	0.2087	5177	X-RAY DIFFRACTION	100
2.07-2.11	0.255	285	0.2081	5181	X-RAY DIFFRACTION	100
2.11-2.15	0.2352	221	0.1964	5155	X-RAY DIFFRACTION	100
2.15-2.19	0.2548	245	0.1899	5182	X-RAY DIFFRACTION	100
2.19-2.24	0.242	270	0.1862	5144	X-RAY DIFFRACTION	100
2.24-2.29	0.222	284	0.1759	5146	X-RAY DIFFRACTION	100
2.29-2.35	0.2257	248	0.1791	5221	X-RAY DIFFRACTION	100
2.35-2.42	0.2145	252	0.179	5170	X-RAY DIFFRACTION	100
2.42-2.49	0.2367	288	0.1804	5140	X-RAY DIFFRACTION	100
2.49-2.57	0.2359	259	0.1769	5230	X-RAY DIFFRACTION	100
2.57-2.66	0.2126	235	0.1792	5191	X-RAY DIFFRACTION	100
2.66-2.77	0.2567	337	0.2051	5118	X-RAY DIFFRACTION	100
2.77-2.89	0.2366	279	0.2064	5137	X-RAY DIFFRACTION	100
2.89-3.04	0.2259	292	0.1824	5174	X-RAY DIFFRACTION	100
3.04-3.23	0.223	254	0.1859	5215	X-RAY DIFFRACTION	100
3.23-3.48	0.2178	314	0.1787	5155	X-RAY DIFFRACTION	100
3.48-3.83	0.1888	282	0.1615	5178	X-RAY DIFFRACTION	99
3.83-4.39	0.1658	267	0.1345	5195	X-RAY DIFFRACTION	99
4.39-5.53	0.1736	286	0.1279	5212	X-RAY DIFFRACTION	100
5.53-49.23	0.2048	267	0.1833	5323	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	1.2595	-0.4628	-0.5282	2.552	-1.0988	3.8364	-0.0057	0.3055	0.6873	0.0697	0.0124	-0.3301	-0.5157	0.6678	-0.0954	0.388	-0.0453	0.0011	0.627	0.0213	0.4416	-35.1471	17.3193	65.8299
2	1.3275	-0.0095	0.3485	1.1966	-0.1856	3.1048	-0.1224	0.2352	-0.0993	0.0205	0.0679	0.1484	0.0639	-0.3663	0.062	0.2656	0.0292	0.0196	0.4721	0.0023	0.3104	-43.65	11.2924	73.5124
3	2.5314	2.0137	3.1578	6.826	4.9008	8.3322	-0.0229	-0.481	-0.1633	0.4077	0.1844	0.0952	0.4033	-0.454	-0.123	0.3664	0.0219	0.0329	0.4616	0.0822	0.2446	-40.0855	5.9002	99.815
4	1.4488	-0.2537	0.5945	2.8302	2.7188	7.8791	-0.2706	-0.2579	0.1324	0.1433	0.0823	0.3117	-0.6647	-0.7262	0.2096	0.4123	0.1346	-0.0089	0.3982	0.0106	0.3261	-43.6165	19.8823	92.3247
5	3.1136	0.6558	0.5308	5.1443	0.716	5.6447	-0.1175	-0.5545	-0.0106	0.5517	0.1173	-0.0957	-0.2957	-0.0189	-0.0241	0.3616	0.0697	-0.0173	0.3791	-0.0002	0.2019	-32.948	14.9239	101.879
6	1.5368	-0.6632	1.5592	1.5215	0.9431	3.9709	0.389	-0.6027	-0.7165	0.6377	-0.2834	-0.1063	0.5847	0.1069	-0.0981	0.5868	-0.2436	-0.0508	0.6791	0.1653	0.4864	-48.7672	-4.9961	89.4271
7	0.3587	-0.614	-0.2486	1.9321	-0.5921	4.2905	0.4634	-0.9621	-0.6462	0.4872	-0.268	0.2736	0.4334	-0.5514	0.0234	0.4328	-0.1711	0.0328	0.619	0.0787	0.3225	-42.4014	0.5959	90.2609
8	8.1801	-0.8368	1.3176	0.3778	-0.3438	2.2133	0.0555	0.3944	0.1149	-0.0153	-0.0581	-0.1583	-0.2529	0.571	0.0458	0.2808	-0.0664	0.007	0.4359	0.0272	0.2392	-29.3677	15.4861	74.0299
9	8.5704	0.5512	-1.8167	2.2269	-0.5757	4.7168	0.1612	0.5098	-0.6308	-0.2069	-0.081	-0.1806	0.6373	0.3133	-0.0684	0.3786	0.0938	-0.0224	0.3467	-0.0283	0.2932	-26.3714	0.7097	80.7266
10	2.7097	-3.242	1.2806	3.8797	-1.5365	0.5911	0.2045	2.8544	-1.0585	-0.9475	-0.3633	-0.1611	0.3707	1.6708	0.0852	0.6074	0.0667	0.0744	1.3123	-0.0791	0.463	-19.0463	8.9277	68.7589
11	5.6001	-1.9228	-0.516	5.4356	1.6901	2.8759	-0.0675	0.4917	0.5007	-0.0298	-0.009	-0.1197	-0.7513	0.3236	0.068	0.3496	-0.0935	-0.0594	0.4421	0.1034	0.276	-24.0482	19.9251	79.6581
12	7.4303	-4.1918	0.4227	4.7186	0.5217	3.5413	-0.1904	-0.3896	0.7235	0.1701	0.0488	-0.6612	-0.093	0.9253	0.0986	0.2523	-0.0346	0.0085	0.4712	0.06	0.2574	-17.9794	11.4678	89.04
13	8.4008	3.835	-5.5973	4.3998	-3.9128	8.6602	0.226	0.6612	0.0549	0.017	0.0777	0.4612	-0.0785	-0.632	-0.2959	0.3008	0.0339	0.0158	0.4892	-0.0991	0.3653	-45.1671	10.6876	11.1384
14	1.4568	-0.3992	-0.3938	0.7144	0.7983	4.3616	-0.0831	0.0006	-0.1545	0.0837	-0.0161	0.0501	0.2899	-0.141	0.1072	0.2238	-0.011	0.0175	0.3103	-0.0153	0.3118	-39.1698	9.6146	30.2195
15	1.467	0.1634	-0.4936	1.7554	2.2983	5.8813	0.0117	-0.0937	0.0863	0.0111	-0.0166	0.1701	-0.2056	-0.4914	0.0411	0.265	0.0543	0.0025	0.439	0.0047	0.347	-43.1163	20.4958	35.6931
16	2.1393	2.9254	-0.121	5.3768	-0.0537	7.4193	0.1803	0.3173	0.5794	-0.0029	-0.2454	-0.2844	-0.7847	-1.215	0.1424	0.3632	0.0402	0.0643	0.7297	-0.0333	0.4042	-49.7562	12.3832	50.2005
17	2.2122	0.6219	-0.4971	5.7541	0.403	3.8643	-0.0704	-0.4729	0.0265	0.1875	0.0869	-0.5426	0.0881	0.6169	-0.0133	0.1871	0.0423	-0.0132	0.497	-0.0444	0.2829	-29.5012	17.1727	42.3306
18	4.4528	3.0774	2.9418	7.6258	2.0741	3.6746	0.5524	-0.7529	-0.6631	1.1359	-0.1228	-0.2312	1.0844	-0.5495	-0.4559	0.8625	-0.0852	0.1681	0.5131	0.085	0.5684	-43.9416	-4.7161	42.4481
19	3.4607	0.4799	-1.0887	0.9547	-0.2926	4.6203	0.2241	-0.2532	-0.4257	0.3215	-0.1043	0.1741	0.9452	-0.3931	-0.091	0.509	-0.1489	0.0646	0.356	-0.0166	0.4739	-44.1835	-1.1757	31.518
20	2.4419	-0.4601	1.1374	0.7728	0.1279	0.8516	0.0198	0.0313	0.1111	-0.1932	0.1263	-0.329	-0.0741	0.5992	-0.0288	0.214	0.0061	0.0216	0.5982	-0.0654	0.3197	-28.4815	14.5078	15.8082
21	2.617	1.4273	-2.3496	5.518	-0.0189	7.5917	-0.6678	0.6933	-1.132	-0.4795	0.398	0.1062	1.562	0.1018	0.3644	0.647	0.1224	0.0666	0.5613	-0.1412	0.6455	-24.7846	-2.6782	19.606
22	1.9118	1.0694	-0.6146	1.8005	0.2062	1.1858	-0.1593	0.6621	-0.6264	-0.2068	0.115	-0.3749	0.6663	0.5425	0.1949	0.2991	0.155	0.0612	0.6384	-0.0409	0.3669	-23.8028	4.5593	23.8384
23	5.6022	-1.2876	-0.0906	2.5321	0.6418	1.1813	-0.0761	-0.1285	0.4769	0.0336	0.2737	-0.3953	-0.1312	0.797	-0.0462	0.2426	0.0036	0.013	0.65	-0.0694	0.3531	-20.258	15.9956	25.7582
24	7.6884	-2.599	1.0689	5.3493	-1.5148	3.8802	-0.0689	-0.7638	-0.403	0.0471	0.1597	0.0708	0.0769	0.0046	-0.0977	0.3859	-0.0215	-0.0376	0.5743	-0.1003	0.3108	12.7396	10.1788	22.3007
25	2.5844	-0.0185	0.4995	1.6086	-0.1613	1.7357	-0.1397	-0.5547	0.0975	-0.0214	-0.0155	0.4845	-0.4564	-0.6366	0.0888	0.2437	0.0755	-0.0614	0.4883	-0.0674	0.4447	3.1682	16.8841	13.881
26	4.2428	-2.6137	0.6282	7.4894	2.5416	4.3173	-0.2423	0.8297	0.3911	-0.7048	0.1132	0.0586	-0.8672	0.1968	0.093	0.5304	-0.0718	-0.1923	0.5217	0.1262	0.4185	7.8636	21.0747	-11.9892
27	7.4591	2.9676	-0.7906	5.082	-0.0826	8.1518	0.1152	0.2053	-0.052	-0.1615	0.2673	0.91	0.2797	-1.3116	-0.312	0.3948	-0.0639	-0.2129	0.5336	0.0469	0.6678	-1.9553	7.5387	-6.713
28	3.0525	0.163	0.9882	2.188	1.1204	6.1972	-0.0623	0.5859	-0.2862	-0.3319	0.1405	0.2579	0.6618	-0.2927	0.0233	0.4129	-0.0837	-0.1352	0.3819	-0.0639	0.3967	7.236	7.2198	-5.0766
29	3.6656	-0.1883	1.6023	3.6788	-0.095	5.259	-0.1674	1.2622	-0.0299	-0.4998	0.1027	-0.0318	0.0255	0.5112	0.1232	0.4117	-0.0729	-0.0833	0.5766	-0.0378	0.2915	14.1417	11.9613	-13.2664
30	3.3285	-0.7115	-1.7383	0.2389	0.3027	7.0197	-0.0112	0.4266	0.901	-0.4751	0.0033	0.4057	-0.8974	-0.1348	0.2895	0.8485	0.0893	-0.4293	0.4517	0.1016	0.8748	-1.871	32.4152	-5.1439
31	3.5623	0.4741	1.6185	1.8375	0.376	3.5813	-0.2171	-0.2541	0.1955	-0.1168	0.0672	0.1634	-0.2113	-0.0211	0.0788	0.2092	0.0215	-0.0496	0.2048	-0.0305	0.2609	14.6848	17.0639	10.6044
32	2.874	0.2796	0.8271	2.122	0.25	2.0004	-0.4765	0.1355	0.7526	-0.106	0.1414	0.1588	-0.8864	0.2427	0.2663	0.4722	-0.1066	-0.1298	0.2861	0.0195	0.4484	21.3322	26.0266	7.0863
33	6.6014	1.8226	1.1619	3.6269	0.4271	3.0353	-0.09	0.2004	-0.2607	-0.1064	0.268	-0.2503	0.1038	0.7385	-0.0876	0.208	0.0187	-0.0061	0.3426	-0.044	0.278	26.4602	11.8983	6.9803
34	8.4786	-4.905	5.0157	5.8497	-3.7554	9.0738	0.4137	-0.9021	-0.4772	-0.1741	0.1861	0.106	1.006	-0.0183	-0.6117	0.4256	-0.0708	-0.0267	0.5212	0.0169	0.3736	5.0138	11.0502	81.2695
35	7.6772	-4.1921	2.5233	5.0037	-2.33	2.6929	-0.0286	-0.6693	-0.3838	0.2805	0.2257	0.2749	-0.2324	-0.2855	-0.2485	0.3173	0.0046	0.028	0.6408	0.0177	0.3048	2.447	18.0643	79.2681
36	1.0528	-0.3458	-1.6815	1.2387	1.5892	4.4334	-0.0472	0.1398	-0.059	-0.04	-0.0138	0.0025	0.0441	-0.2842	0.0889	0.1837	0.009	-0.0164	0.4845	0.0103	0.263	5.5145	13.2114	53.3456
37	5.8717	-0.3024	1.7495	4.406	5.8241	8.7233	-0.0737	0.0864	0.2323	-0.7339	0.0066	0.0621	-1.174	-0.5304	0.0356	0.4474	0.1288	0.0341	0.5561	0.1165	0.3014	4.193	27.3826	50.0032
38	2.5428	0.9975	-0.8871	6.9105	-0.3253	4.4141	-0.1094	0.209	-0.2203	0.2633	0.0285	0.5318	0.1114	-1.3327	0.0527	0.2638	-0.0228	0.0448	0.7734	0.0047	0.3796	-2.4612	6.3779	52.1497
39	0.4721	-0.2281	-0.562	1.656	3.0124	6.6946	-0.1275	0.108	-0.0936	-0.0682	0.0759	0.0732	0.1267	-0.3254	0.0712	0.2748	-0.0579	0.01	0.5298	0.025	0.3228	6.7779	6.9587	53.2041
40	4.8725	-1.9179	-0.4525	4.6351	-3.5107	3.5538	0.9348	0.3073	-0.102	-1.1545	-0.6988	0.6581	0.4686	-0.633	-0.3132	0.4885	0.1548	-0.0909	1.1404	-0.1254	0.7034	-3.4954	15.8151	39.773
41	2.4405	1.2662	-0.0383	8.1071	3.2639	8.4101	0.0582	0.1948	0.1614	-0.2823	0.1817	-0.5566	-0.6038	0.3293	-0.2393	0.2617	-0.0076	0.0523	0.4326	0.0469	0.2586	14.2547	17.9911	43.3395
42	4.1725	0.1037	0.273	7.3893	2.7284	4.2657	-0.007	0.2799	-0.4865	-0.0546	0.1298	-0.5853	0.3145	0.2807	-0.1772	0.248	0.0217	0.0171	0.4521	-0.0005	0.3318	17.4655	4.6816	47.8274
43	2.1755	-0.9132	-0.6444	3.5833	1.7766	3.6309	0.3704	0.5112	0.4563	-1.1221	-0.2424	-0.0584	-1.6706	0.1986	0.0068	0.7693	0.2515	-0.0031	0.9836	0.1261	0.4484	-0.4732	31.8077	47.0596
44	0.6555	0.6448	1.2359	0.9508	0.4086	6.9501	0.3517	0.5975	0.3286	-0.4231	-0.299	0.2252	-0.7271	-0.1494	-0.0407	0.4287	0.2339	-0.0528	0.7644	0.0108	0.4034	-4.4637	30.5539	61.8998
45	0.2297	0.2263	0.2167	1.21	-0.0793	2.0363	0.6186	0.8018	-0.0829	-0.4791	-0.3594	0.2097	-0.2748	-0.3144	-0.0961	0.3718	0.2557	-0.0637	0.7082	-0.0405	0.2714	4.1918	25.7126	55.8651
46	9.4494	1.9193	-1.7306	0.3673	-0.1258	1.8801	0.1919	-0.0495	-0.3245	0.1244	-0.019	-0.1724	0.1327	0.1857	-0.1445	0.2535	0.0551	-0.0326	0.523	0.0346	0.3016	17.9687	12.8554	72.1738
47	7.0136	-0.3835	1.1102	1.6824	-0.2177	3.3782	0.0172	-0.3841	0.4841	0.2515	0.1111	-0.2562	-0.4044	0.0909	-0.1235	0.3324	0.0014	0.0132	0.3675	-0.0431	0.3237	20.8583	26.5567	65.0576
48	3.6823	-4.8317	-3.8228	8.7651	1.6382	9.7417	-2.0853	-1.8644	0.6418	0.6681	1.1641	-0.3428	-1.0539	0.9674	0.7968	0.8136	0.1553	-0.1006	1.0543	-0.09	0.7533	20.3634	20.6172	80.9677
49	5.9289	1.9416	-0.1517	2.3476	-0.0763	2.73	-0.0133	-0.072	-0.283	0.0238	0.0135	-0.2664	0.1833	0.316	0.0063	0.2032	0.0489	-0.0082	0.4419	0.0145	0.3171	25.506	12.0596	61.8962

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 66 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 67 through 93 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 94 through 147 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 148 through 209 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 6 through 38 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 39 through 66 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 67 through 93 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 94 through 147 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 148 through 166 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 167 through 187 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 188 through 209 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 7 through 38 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 39 through 93 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 94 through 152 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 153 through 166 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 167 through 210 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 6 through 23 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 24 through 66 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 67 through 93 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 94 through 116 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 117 through 166 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 167 through 210 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid -4 through 23 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 24 through 66 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 67 through 93 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 94 through 117 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 118 through 152 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid 153 through 209 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 8 through 48 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 49 through 93 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 94 through 147 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 148 through 209 )
34	X-RAY DIFFRACTION	34	chain 'G' and (resid 8 through 23 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 24 through 48 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 49 through 78 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 79 through 93 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 94 through 117 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 118 through 152 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 153 through 166 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 167 through 187 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 188 through 210 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 6 through 23 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 24 through 38 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 39 through 66 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 67 through 93 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 94 through 152 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 153 through 166 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 167 through 209 )

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