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

ID or keywords:

Entry

Database: PDB / ID: 9dre

Title

Crystal structure of ADP-ribose diphosphatase from Klebsiella pneumoniae (ADP 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: 1.69 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 (ADP 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	9dre.cif.gz	663.3 KB	Display	PDBx/mmCIF format
PDB format	pdb9dre.ent.gz	549.8 KB	Display	PDB format
PDBx/mmJSON format	9dre.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	9dre_validation.pdf.gz	6.8 MB	Display	wwPDB validaton report
Full document	9dre_full_validation.pdf.gz	6.8 MB	Display
Data in XML	9dre_validation.xml.gz	78.7 KB	Display
Data in CIF	9dre_validation.cif.gz	100.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/dr/9dre ftp://data.pdbj.org/pub/pdb/validation_reports/dr/9dre	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

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, dimeric
50.4 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
50.4 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
50.4 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
50.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	92.873, 80.109, 115.834
Angle α, β, γ (deg.)	90.00, 90.12, 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-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#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.: 811 / 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: 2.18 Å³/Da / Density % sol: 43.5 %
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 ADP, Puck: PSL-1501, 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 ADP, Puck: PSL-1501, 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: 43.5 %

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 ADP, Puck: PSL-1501, 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 3, 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: 1.69→49.19 Å / Num. obs: 189816 / % possible obs: 99.9 % / Redundancy: 6.9 % / CC_1/2: 0.998 / R_merge(I) obs: 0.076 / R_pim(I) all: 0.031 / R_rim(I) all: 0.082 / Χ²: 1.02 / Net I/σ(I): 11.5 / Num. measured all: 1301132
Reflection shell	Resolution: 1.69→1.73 Å / % possible obs: 99.9 % / Redundancy: 6.9 % / R_merge(I) obs: 1.152 / Num. measured all: 95728 / Num. unique obs: 13969 / CC_1/2: 0.772 / R_pim(I) all: 0.473 / R_rim(I) all: 1.247 / Χ²: 1.07 / 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: 1.69→49.19 Å / SU ML: 0.24 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 23.57 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2105	9693	5.11 %
R_work	0.1753	-	-
obs	0.1771	189563	99.82 %

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 1.69→49.19 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12447	0	223	811	13481

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.009	13170
X-RAY DIFFRACTION	f_angle_d	1.117	17940
X-RAY DIFFRACTION	f_dihedral_angle_d	16.173	4836
X-RAY DIFFRACTION	f_chiral_restr	0.063	1992
X-RAY DIFFRACTION	f_plane_restr	0.011	2279

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 (%)
1.69-1.71	0.3788	326	0.3483	5932	X-RAY DIFFRACTION	100
1.71-1.73	0.3659	302	0.3242	6009	X-RAY DIFFRACTION	100
1.73-1.75	0.3224	319	0.2983	5975	X-RAY DIFFRACTION	100
1.75-1.77	0.32	309	0.2824	5940	X-RAY DIFFRACTION	100
1.77-1.8	0.314	321	0.2765	5991	X-RAY DIFFRACTION	100
1.8-1.82	0.2871	344	0.25	5965	X-RAY DIFFRACTION	100
1.82-1.85	0.2652	324	0.2281	5917	X-RAY DIFFRACTION	100
1.85-1.87	0.2533	324	0.2148	5986	X-RAY DIFFRACTION	100
1.87-1.9	0.2481	411	0.2023	5878	X-RAY DIFFRACTION	100
1.9-1.93	0.2395	292	0.1896	6013	X-RAY DIFFRACTION	100
1.93-1.97	0.233	334	0.1904	5937	X-RAY DIFFRACTION	100
1.97-2	0.2428	324	0.1901	6007	X-RAY DIFFRACTION	100
2-2.04	0.2407	331	0.1972	5973	X-RAY DIFFRACTION	100
2.04-2.08	0.2297	363	0.1981	5944	X-RAY DIFFRACTION	100
2.08-2.13	0.2484	305	0.1989	5973	X-RAY DIFFRACTION	100
2.13-2.18	0.2155	287	0.1711	6029	X-RAY DIFFRACTION	100
2.18-2.23	0.2109	325	0.1699	6005	X-RAY DIFFRACTION	100
2.23-2.29	0.2145	285	0.1731	5997	X-RAY DIFFRACTION	100
2.29-2.36	0.2207	315	0.1715	6029	X-RAY DIFFRACTION	100
2.36-2.44	0.2098	341	0.1655	5981	X-RAY DIFFRACTION	100
2.44-2.52	0.1997	334	0.1613	5971	X-RAY DIFFRACTION	100
2.52-2.63	0.1923	307	0.1687	6031	X-RAY DIFFRACTION	100
2.63-2.74	0.2215	339	0.1831	5987	X-RAY DIFFRACTION	100
2.75-2.89	0.2353	329	0.196	5985	X-RAY DIFFRACTION	100
2.89-3.07	0.2195	310	0.179	6080	X-RAY DIFFRACTION	100
3.07-3.31	0.209	348	0.1806	5995	X-RAY DIFFRACTION	100
3.31-3.64	0.2122	297	0.1628	6029	X-RAY DIFFRACTION	100
3.64-4.17	0.1667	315	0.1404	6051	X-RAY DIFFRACTION	100
4.17-5.25	0.1607	324	0.1254	6093	X-RAY DIFFRACTION	100
5.25-49.19	0.1947	308	0.1868	6167	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	4.6481	0.6251	-0.215	2.8557	-0.36	2.3415	-0.0779	0.2421	0.7611	-0.0431	0.1222	-0.279	-0.4368	0.6815	-0.0412	0.3526	-0.054	0.041	0.5245	-0.0186	0.3339	-33.6919	17.5226	66.0257
2	1.5565	0.1553	0.6505	1.0141	-0.0179	2.0304	-0.0366	0.2378	-0.0966	0.058	0.0493	0.1208	0.0278	-0.3748	-0.0065	0.2064	0.0174	0.0287	0.2912	0.0089	0.2719	-43.6692	10.9165	73.3005
3	1.8311	1.7991	1.9221	5.3308	3.1015	4.826	0.0107	-0.3999	-0.038	0.3595	0.0048	0.0719	-0.0662	-0.2745	0.0055	0.3231	0.0164	0.0508	0.3303	0.0584	0.2123	-39.9061	5.5533	99.4769
4	5.6708	-1.3342	0.8131	6.8022	0.818	7.69	0.2385	0.0993	-0.2066	-0.202	-0.1547	1.05	-0.2342	-1.2101	-0.0878	0.3745	0.1239	0.0581	0.5021	-0.026	0.4018	-48.903	19.8928	94.2714
5	1.3299	-0.7598	-0.7875	1.9785	1.8543	5.6972	-0.1682	-0.1884	0.1189	0.3463	0.2662	0.0236	-0.4475	0.0377	-0.0442	0.3475	0.07	0.0129	0.2091	0.0005	0.2238	-39.3766	19.1696	90.2872
6	1.972	-1.9302	-0.594	3.7247	2.1951	1.6336	0.2081	-0.9082	-0.4481	1.1069	-0.6254	0.9183	0.0069	-1.3408	0.6218	0.7661	0.1211	0.2237	0.9171	-0.0019	0.3826	-45.494	15.3563	108.4577
7	3.655	-0.283	0.0775	3.0358	1.1799	4.0127	-0.0206	-0.392	0.0008	0.3307	0.0821	-0.33	-0.251	0.2234	-0.0744	0.3483	-0.0036	-0.0251	0.2506	-0.0084	0.1693	-30.5689	14.7226	100.4039
8	2.3303	-0.0862	0.9341	2.8659	0.4667	5.442	0.1825	-0.333	-0.3944	0.4824	-0.0815	0.0791	0.3757	0.1678	-0.0923	0.3726	-0.1226	0.032	0.3778	0.0847	0.4029	-48.3442	-5.4801	89.0339
9	1.2812	0.1122	0.0937	1.6134	-0.4123	2.2956	0.1126	-0.4544	-0.2297	0.3468	-0.0511	0.3185	0.2642	-0.3819	0.0042	0.2988	-0.0784	0.0813	0.3245	-0.0001	0.3042	-42.0548	0.2686	89.8995
10	9.3082	-0.7096	2.5476	0.4617	-0.4533	2.33	-0.0482	0.4057	0.1245	0.0172	0.0051	-0.0995	-0.19	0.2781	0.0405	0.2268	-0.0501	0.0192	0.2548	0.0076	0.2353	-29.4399	15.4671	73.7665
11	6.7004	2.1603	-0.6118	6.5471	-1.7852	4.8499	-0.4502	0.7237	-1.0413	-0.4643	0.1865	-0.0232	0.979	0.0332	0.1753	0.4139	0.0213	0.0138	0.2844	-0.1166	0.403	-24.8041	-1.7308	75.7057
12	4.925	0.9695	0.0328	1.5745	-0.6627	1.8749	-0.0376	0.379	-0.3558	-0.1355	-0.0009	-0.2028	0.1718	0.2557	0.034	0.221	0.0136	0.0256	0.2118	-0.0232	0.2436	-24.4528	4.6733	79.9403
13	3.8214	-1.0818	0.1346	2.0844	-0.1259	3.4032	-0.1241	0.0586	0.2117	0.1821	-0.006	-0.2434	-0.3353	0.4359	0.1412	0.2165	-0.06	-0.029	0.2344	0.0127	0.237	-21.059	15.9278	84.1787
14	6.2375	2.8738	-1.5707	5.7329	-0.061	5.7213	0.2965	0.1516	0.4208	-0.0299	-0.1805	0.3945	-0.5925	-0.0267	-0.13	0.367	0.0417	0.0411	0.5262	-0.0737	0.2811	-40.9954	15.1999	7.371
15	4.1643	1.3202	-2.7641	2.6055	-1.3589	6.0882	0.1385	0.2441	-0.2566	0.0581	-0.2393	0.2378	0.0442	-0.5631	0.1131	0.2481	-0.0737	0.0107	0.4861	-0.0931	0.2892	-44.0653	7.812	9.5246
16	0.9407	-0.47	-0.9595	0.3469	0.5103	3.5426	0.0207	0.0151	-0.1285	0.142	-0.0453	-0.0347	0.368	-0.4723	0.0517	0.2062	-0.0338	0.014	0.2603	-0.031	0.2404	-40.3421	13.6632	34.885
17	3.3239	2.1863	-1.3199	7.0268	4.5914	5.8274	-0.0616	-0.1473	-0.6005	0.4965	-0.0314	-0.1604	1.1577	-0.1438	0.0393	0.5029	-0.0966	-0.0014	0.2457	0.0376	0.3267	-39.9413	-0.5205	38.6564
18	3.4765	-1.2764	0.3828	4.5278	-0.7215	9.1682	0.0303	0.0904	-0.0474	-0.1166	-0.0803	0.3463	0.0269	-1.2842	0.0566	0.2261	0.0106	0.0192	0.4392	-0.0249	0.3751	-48.6289	20.0121	36.573
19	0.8757	-0.198	-0.127	1.8133	2.4921	6.3094	-0.0055	-0.0265	0.0355	0.065	0.007	-0.0442	-0.0851	-0.3689	0.0252	0.2066	0.0142	0.0082	0.2589	-0.0244	0.2572	-39.3465	20.1625	34.8489
20	2.0806	-1.8443	-1.6263	4.1167	-1.0968	4.7851	-0.1488	-0.1495	-0.37	0.1531	-0.3635	0.2503	0.0446	-1.4132	0.5585	0.3246	-0.044	0.0623	0.608	-0.032	0.4602	-50.4932	11.5922	49.9577
21	3.3379	-0.0771	-0.9138	3.2798	0.3284	4.8116	-0.0134	-0.3788	0.0492	0.1792	0.0244	-0.3013	0.112	0.3405	-0.0099	0.1622	0.013	-0.0209	0.2404	-0.0342	0.2091	-29.6661	16.5128	42.1553
22	1.1729	0.5266	-0.0103	5.3597	3.1457	1.9915	-0.1903	-0.1278	-0.4052	0.6832	0.4361	-0.2206	1.3785	-0.0006	-0.205	1.1197	-0.303	0.1649	0.551	0.0798	0.5575	-43.1999	-4.6246	42.6896
23	1.8505	0.1882	0.4769	1.1605	0.1595	2.9652	0.2794	0.0391	-0.4408	0.3595	-0.121	0.2193	1.0653	-0.7646	0.1019	0.5647	-0.3209	0.0612	0.3905	-0.0198	0.3815	-44.0175	-1.5375	31.2525
24	7.5026	-0.1559	1.1552	1.1125	0.4275	1.4012	-0.0014	0.2114	0.1285	-0.1666	0.0837	-0.2078	-0.1099	0.2902	-0.0317	0.1845	0.002	0.025	0.4081	-0.0304	0.2252	-28.5804	14.3542	15.7348
25	5.3006	0.2938	-0.3186	6.3153	-1.8872	3.783	-0.3211	0.9753	-1.0148	-0.3249	0.2645	-0.0139	1.1624	-0.1697	0.0855	0.5895	0.0518	0.0284	0.3877	-0.2303	0.564	-24.3478	-2.4935	19.2329
26	4.0252	0.615	-1.5612	2.0998	0.3138	2.9549	0.1042	0.0483	-0.4547	-0.0108	-0.0067	-0.327	0.6618	0.3947	0.1117	0.3284	0.0897	0.0239	0.278	-0.043	0.3114	-25.8478	3.2151	27.2407
27	0.0262	0.3942	-0.09	5.2363	-1.3877	0.3484	0.2016	1.5117	-0.4075	-1.3992	-0.0272	-0.2666	0.0259	0.7338	-0.2417	0.4366	0.0933	0.037	1.0265	-0.3073	0.4156	-16.4773	8.875	12.0657
28	4.4713	-0.6674	-0.4485	2.5364	1.0166	2.2257	-0.1014	0.1114	0.3227	0.0627	0.1815	-0.2613	-0.1044	0.5515	0.0067	0.1729	0.0066	0.0038	0.3736	-0.0262	0.2661	-20.6826	16.0538	25.6632
29	5.4083	-0.5728	0.4676	3.3552	-1.5581	3.0361	-0.0536	-0.3461	-0.2479	-0.028	0.1153	-0.1094	0.0354	0.4079	-0.0871	0.3324	-0.0017	-0.006	0.4873	-0.1392	0.289	12.5825	10.1961	22.2857
30	4.8051	-2.2426	4.0595	4.121	-3.2204	6.5156	0.0053	-0.3753	0.0681	-0.0419	0.0367	0.46	-0.3162	-0.4241	-0.0342	0.2216	0.0484	0.007	0.4123	-0.0672	0.3226	2.4046	18.4643	21.0495
31	1.8952	-0.7099	-0.265	1.982	2.0127	4.0343	-0.0409	0.0388	0.0246	-0.3538	-0.1143	0.2575	-0.345	-0.4718	0.1367	0.2709	-0.0282	-0.0638	0.2348	-0.0016	0.3201	3.8003	14.8876	3.5789
32	1.4402	-1.8961	-0.3046	5.8496	3.1332	3.5003	-0.0889	0.2946	0.0837	-0.7593	0.0226	0.2302	-0.7068	0.0937	0.033	0.506	-0.0562	-0.0968	0.3391	0.061	0.3103	7.5354	21.1891	-11.8397
33	3.7356	1.6996	-1.464	4.1378	-0.5414	9.2131	0.0383	0.0716	0.0028	-0.1097	0.0969	0.6823	-0.0006	-1.1125	-0.1435	0.3437	-0.0454	-0.1549	0.3752	0.0204	0.4702	-2.2874	7.675	-6.4885
34	1.6179	-0.4122	-0.1993	1.7336	0.2615	3.3509	-0.081	0.4386	-0.0404	-0.486	0.0874	0.2137	0.2459	-0.4197	0.0121	0.3691	-0.0976	-0.1068	0.3329	-0.0055	0.3186	5.12	8.918	-7.7322
35	3.1925	-0.579	1.0335	3.2368	-0.0792	4.1328	-0.0493	0.6334	-0.0347	-0.351	0.0374	-0.2835	0.0074	0.5665	0.0264	0.3589	-0.0569	-0.0329	0.3547	-0.0163	0.2315	16.5999	11.3708	-12.0304
36	4.3492	-1.1163	-1.7734	2.1654	2.0404	5.5161	0.1036	0.6419	0.8636	-1.1787	0.0348	0.126	-0.4142	-0.1836	-0.1492	0.9518	0.0645	-0.1782	0.4393	0.1306	0.6006	0.4481	34.4404	-8.4395
37	2.3488	-0.7812	-0.3788	1.3736	0.1309	1.7998	-0.0301	0.1176	0.2313	-0.3557	0.0115	0.3586	-0.6227	-0.3663	-0.0187	0.4801	0.046	-0.1905	0.2578	0.0072	0.4577	2.2797	28.7849	0.0233
38	8.4289	0.2346	-1.5283	1.1742	0.5138	2.9279	0.0658	-0.3919	0.0295	0.0024	-0.0018	-0.035	0.0397	0.1507	-0.0577	0.1701	0.0137	-0.0225	0.2106	-0.0048	0.2076	16.9914	11.9512	14.5299
39	6.1885	-0.4887	0.5534	6.6371	-1.7135	4.8948	-0.449	-0.3723	0.9884	0.1745	0.2205	0.3349	-0.9849	-0.1735	0.1984	0.4122	-0.0599	-0.079	0.2594	-0.0712	0.4113	22.1556	28.8432	11.7615
40	4.7593	-0.6794	1.0975	1.9592	0.1563	1.4698	-0.3021	-0.06	0.4006	-0.0515	0.1635	-0.1291	-0.4339	0.2926	0.1455	0.2959	-0.0966	-0.0388	0.2657	-0.0115	0.2768	22.7113	22.1473	7.056
41	3.9063	1.0053	0.8843	3.1102	1.056	2.3173	-0.0537	0.278	-0.288	-0.2666	0.2563	-0.2163	0.0449	0.7384	-0.0545	0.2026	-0.0133	0.0037	0.3411	-0.0458	0.2492	25.4985	10.3909	4.6107
42	4.4189	-1.8985	0.5702	3.4729	-0.621	5.2316	0.2521	-0.225	-0.3684	0.0958	-0.022	0.3435	0.468	0.0001	-0.2426	0.2552	-0.0244	-0.0278	0.3367	-0.0182	0.2743	0.7361	16.061	77.5743
43	1.4092	-0.1931	-1.1886	1.1973	1.38	2.4412	0.0385	-0.2494	0.0362	0.0947	-0.0174	-0.0555	0.0684	-0.0514	-0.0154	0.1514	0.0015	-0.0078	0.2373	0.0242	0.206	6.4178	14.7168	70.5669
44	1.9096	-1.6048	-0.7389	4.6972	2.1693	3.6629	0.1636	0.2622	0.0926	-0.5421	-0.1373	0.1313	-0.9147	-0.6111	-0.0583	0.361	0.0766	0.0314	0.303	0.0558	0.1938	6.5697	20.4502	46.0477
45	0.5596	-0.2277	-0.5218	1.9656	2.5944	5.5229	-0.0566	0.073	-0.1117	0.0309	-0.1045	0.1574	0.2114	-0.7328	0.1747	0.2172	-0.0376	0.0084	0.3422	0.0108	0.278	2.5764	7.1916	54.1867
46	4.2667	-4.1167	-4.2697	4.6571	3.8532	4.4095	0.2962	0.2219	0.1721	-0.6286	-0.885	0.6988	-0.2141	-1.8591	0.6606	0.38	-0.0146	-0.104	0.6711	-0.1258	0.4174	1.575	10.0257	37.4889
47	1.8299	-0.0003	-0.4026	3.7749	1.302	4.6142	0.0086	0.1784	-0.0363	-0.2175	0.1286	-0.3874	-0.168	0.1798	-0.1296	0.1977	-0.0159	0.0388	0.2415	-0.0033	0.253	15.969	11.6067	45.7606
48	0.0312	0.0361	-0.0605	0.7486	1.0171	1.0785	0.6425	0.7191	0.4693	-1.4785	-0.395	-0.0368	-1.282	-0.4073	0.3165	1.2339	0.566	0.1428	0.8079	0.2211	0.3851	-0.4259	33.3283	47.9724
49	1.974	-0.4479	-0.8837	1.6166	0.5059	1.913	1.0917	0.4236	0.5085	-0.7861	-0.6031	0.1296	-0.6549	-0.5802	0.4407	0.46	0.398	-0.07	0.403	0.0813	0.2385	1.4864	28.2821	58.4873
50	2.3853	0.6822	-1.2479	0.2847	-0.1116	1.8262	0.0391	-0.2873	-0.1642	0.0612	0.052	-0.1122	0.0884	0.2856	-0.0723	0.1747	0.0266	-0.0141	0.3025	-0.0033	0.2452	17.9405	13.082	71.9144
51	5.4038	-0.2029	0.5566	1.7897	0.3595	2.5478	0.1354	-0.2989	0.5897	0.0093	0.0974	-0.3345	-0.5233	0.1725	-0.1527	0.316	-0.0586	0.0388	0.2378	-0.0678	0.3384	20.2182	27.1696	64.4565
52	5.0324	0.7259	-0.2039	2.5883	-0.6649	2.7004	-0.1031	-0.4274	-0.1032	0.0652	0.0437	-0.1922	0.1285	0.4232	0.0259	0.1494	0.0257	0.009	0.2781	-0.0037	0.2391	25.9573	12.842	63.7638

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 117 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 118 through 147 )
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 148 through 166 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 167 through 209 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 6 through 38 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 39 through 66 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 67 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 166 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 167 through 209 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 7 through 23 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 24 through 48 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 49 through 78 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 79 through 93 )
18	X-RAY DIFFRACTION	18	chain 'C' and (resid 94 through 117 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 118 through 152 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 153 through 166 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 167 through 209 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 5 through 23 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid 24 through 66 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 67 through 93 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 94 through 117 )
26	X-RAY DIFFRACTION	26	chain 'D' and (resid 118 through 147 )
27	X-RAY DIFFRACTION	27	chain 'D' and (resid 148 through 166 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 167 through 209 )
29	X-RAY DIFFRACTION	29	chain 'E' and (resid -4 through 23 )
30	X-RAY DIFFRACTION	30	chain 'E' and (resid 24 through 48 )
31	X-RAY DIFFRACTION	31	chain 'E' and (resid 49 through 66 )
32	X-RAY DIFFRACTION	32	chain 'E' and (resid 67 through 93 )
33	X-RAY DIFFRACTION	33	chain 'E' and (resid 94 through 117 )
34	X-RAY DIFFRACTION	34	chain 'E' and (resid 118 through 166 )
35	X-RAY DIFFRACTION	35	chain 'E' and (resid 167 through 209 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 8 through 23 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 24 through 66 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 67 through 93 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 94 through 117 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 118 through 166 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 167 through 209 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 8 through 38 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 39 through 66 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 67 through 94 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 95 through 147 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 148 through 166 )
47	X-RAY DIFFRACTION	47	chain 'G' and (resid 167 through 209 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 7 through 23 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 24 through 66 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 67 through 94 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 95 through 147 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 148 through 209 )

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