PDB-3cng: Crystal structure of NUDIX hydrolase from Nitrosomonas europaea

ID or keywords:

Entry

Database: PDB / ID: 3cng

Title

Crystal structure of NUDIX hydrolase from Nitrosomonas europaea

Components

NUDIX hydrolase

Keywords

HYDROLASE /

structural genomics / APC7497 /

NUDIX hydrolase / PSI-2 /

Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG

Function / homology

Function and homology information

hydrolase activity /

metal ion binding
Similarity search - Function

Biological species

Nitrosomonas europaea ATCC 19718 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2 Å

Authors

Osipiuk, J. / Xu, X. / Zheng, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: X-ray crystal structure of NUDIX hydrolase from Nitrosomonas europaea.
Authors: Osipiuk, J. / Xu, X. / Zheng, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A.

History

Deposition	Mar 25, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 8, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3cng.cif.gz	165.1 KB	Display	PDBx/mmCIF format
PDB format	pdb3cng.ent.gz	141.8 KB	Display	PDB format
PDBx/mmJSON format	3cng.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/cn/3cng ftp://data.pdbj.org/pub/pdb/validation_reports/cn/3cng	HTTPS FTP

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Related structure data

Similar structure data	6nch-d 6m40-d 1d7y-d 2gqw-d 1tlj-d 3t1q-d 4hfq-d 5iv0-d 6nci-d 1eeh-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetDB: APC7497

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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: NUDIX hydrolase

B: NUDIX hydrolase

C: NUDIX hydrolase

D: NUDIX hydrolase

hetero molecules

88.5 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: NUDIX hydrolase

B: NUDIX hydrolase

hetero molecules

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

2

C: NUDIX hydrolase

D: NUDIX hydrolase

hetero molecules

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

Unit cell

Length a, b, c (Å)	174.781, 49.506, 110.190
Angle α, β, γ (deg.)	90.000, 106.280, 90.000
Int Tables number	5
Space group name H-M	C121

Details

AUTHORS STATE THAT THE DIMERIC ASSEMBLY OF THE BIOLOGICAL UNIT THAT IS SHOWN IN REMARK 350 IS PUTATIVE.

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Protein , 1 types, 4 molecules ABCD

#1: Protein	NUDIX hydrolase / Mass: 21846.496 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Nitrosomonas europaea ATCC 19718 (bacteria) Species: Nitrosomonas europaea / Strain: IFO 14298 / Gene: NE1158 / Plasmid: modified pET15b / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q82VD6

#1: Protein

NUDIX hydrolase /

Mass: 21846.496 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Nitrosomonas europaea ATCC 19718 (bacteria)
Species: Nitrosomonas europaea

/ Strain: IFO 14298 / Gene: NE1158 / Plasmid: modified pET15b / Species (production host): Escherichia coli / Production host:

Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q82VD6

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Non-polymers , 6 types, 363 molecules

#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-CL / CHLORIDE ION / Chloride Mass: 35.453 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Cl
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 343 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.62 Å³/Da / Density % sol: 53.02 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 0.1 M Bis-Tris, 0.2 M Magnesium chloride, 25% PEG 3350, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9792 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Jul 5, 2007
Radiation	Monochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 2→37.2 Å / Num. all: 51323 / Num. obs: 51323 / % possible obs: 83 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.7 % / B_iso Wilson estimate: 40.8 Å² / R_merge(I) obs: 0.087 / Χ²: 2.096 / Net I/σ(I): 11.5
Reflection shell	Resolution: 2→2.05 Å / Redundancy: 4.6 % / R_merge(I) obs: 0.506 / Mean I/σ(I) obs: 2.05 / Num. unique all: 2106 / Χ²: 0.883 / % possible all: 47.8

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC		refinement
PDB_EXTRACT	3.005	data extraction
SBC-Collect		data collection
HKL-3000		data reduction
SHELXD		phasing
MLPHARE		phasing
DM		phasing
SOLVE		phasing
RESOLVE		phasing
HKL-3000		phasing

Refinement

Method to determine structure:

SAD / Resolution: 2→37.2 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.942 / SU B: 8.371 / SU ML: 0.125 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.199 / ESU R Free: 0.18 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.233	2582	5 %	RANDOM
R_work	0.181	-	-	-
all	0.183	51312	-	-
obs	0.183	51312	82.94 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 35.641 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.92 Å²	0 Å²	-0.11 Å²
2-	-	3.51 Å²	0 Å²
3-	-	-	-1.64 Å²

Refinement step

Cycle: LAST / Resolution: 2→37.2 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5774	0	49	343	6166

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.022	5989
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	4234
X-RAY DIFFRACTION	r_angle_refined_deg	1.668	1.964	8113
X-RAY DIFFRACTION	r_angle_other_deg	0.989	3	10269
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.739	5	714
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.08	23.265	291
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.585	15	1031
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.869	15	48
X-RAY DIFFRACTION	r_chiral_restr	0.106	0.2	860
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	6562
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1238
X-RAY DIFFRACTION	r_nbd_refined	0.208	0.2	1016
X-RAY DIFFRACTION	r_nbd_other	0.204	0.2	4404
X-RAY DIFFRACTION	r_nbtor_refined	0.18	0.2	2720
X-RAY DIFFRACTION	r_nbtor_other	0.09	0.2	3333
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.177	0.2	225
X-RAY DIFFRACTION	r_metal_ion_refined	0.113	0.2	5
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.212	0.2	21
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.286	0.2	50
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.128	0.2	9
X-RAY DIFFRACTION	r_mcbond_it	0.865	1.5	3558
X-RAY DIFFRACTION	r_mcbond_other	0.22	1.5	1410
X-RAY DIFFRACTION	r_mcangle_it	1.554	2	5782
X-RAY DIFFRACTION	r_scbond_it	2.536	3	2513
X-RAY DIFFRACTION	r_scangle_it	3.921	4.5	2326

LS refinement shell

Resolution: 2→2.05 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.326	98	-
R_work	0.242	1998	-
all	-	2096	-
obs	-	2096	45.99 %

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	7.0623	0.1159	-0.4202	0.8417	0.9488	3.2839	0.1447	-0.0878	0.2807	-0.0405	0.0483	-0.1622	-0.1813	-0.1687	-0.193	-0.1306	-0.0164	-0.0003	0.0384	-0.0069	-0.0833	85.1763	39.4964	16.94
2	13.3657	-0.0641	-8.9489	1.2946	0.8092	6.4454	0.2022	-1.2628	0.3613	0.0355	-0.2722	-0.2522	0.5778	0.3266	0.07	-0.1131	-0.0554	-0.0409	0.1671	-0.0108	-0.1068	81.8724	37.8857	22.7795
3	8.2943	-2.5387	8.1544	1.7262	-3.6129	9.3315	-0.0706	0.1178	-0.3822	0.1571	0.256	-0.1868	-0.2139	-0.1904	-0.1853	-0.1046	0.0193	-0.0472	0.0691	0.0126	-0.0652	86.4195	33.6016	18.8059
4	20.0246	-4.066	10.9692	1.2121	-2.7249	6.6492	-0.04	0.0884	-0.387	0.0116	0.1307	0.0597	-0.3352	-0.0716	-0.0907	-0.0488	-0.0277	-0.0083	-0.007	-0.016	-0.0802	110.3737	28.1539	40.3005
5	1.5735	0.3123	-0.8253	0.2081	-0.3531	0.678	0.1174	0.0911	0.0669	0.0296	-0.0892	-0.0522	-0.0727	-0.0104	-0.0283	-0.071	-0.0399	-0.0117	-0.0057	0.0369	-0.0747	112.0537	33.8395	37.5871
6	8.4985	3.1864	-2.3176	2.6314	-1.4332	0.9072	0.0519	0.3403	-0.1564	0.0087	0.0115	0.0578	-0.071	0.2423	-0.0634	-0.0701	0.0079	0.0174	-0.0193	-0.0068	-0.0825	115.1673	24.6445	36.7648
7	0.9269	-1.3818	-0.2075	3.2975	0.5869	0.1087	-0.0841	0.007	-0.1042	0.0084	0.1641	0.0684	-0.1743	0.0387	-0.08	-0.0712	-0.0215	-0.0059	0.0462	-0.0029	-0.0389	98.7037	32.6579	40.5999
8	7.5062	1.8846	-1.3093	3.4039	-1.596	0.7763	0.1806	-0.3726	-0.3012	0.0842	-0.2537	-0.1799	-0.0764	0.1316	0.0732	-0.0697	-0.0437	-0.0209	0.0105	0.0149	-0.0894	117.4367	24.0641	42.7366
9	4.0603	-1.0668	-2.7548	4.2507	-0.4896	7.2618	0.198	0.1068	0.2859	0.2155	-0.1093	-0.3384	-0.2352	-0.0702	-0.0887	-0.168	-0.0786	-0.0513	-0.0981	-0.0056	-0.096	120.2978	36.5309	43.2384
10	3.7887	1.1983	1.068	0.7572	-1.0921	5.707	-0.0614	-0.2665	0.2711	0.2507	0.0643	0.1904	-0.2076	-0.3812	-0.0029	-0.0335	-0.0237	0.0325	-0.0486	-0.0549	-0.087	107.0628	37.3892	48.5995
11	47.2317	10.4645	-22.008	42.7568	-42.9715	46.1433	-0.757	-2.6154	-1.136	0.5925	-0.501	-1.3948	0.0358	1.3633	1.258	-0.0987	0.0364	-0.0406	0.0303	0.0658	-0.0645	109.7363	28.0006	57.861
12	5.9973	-11.8657	1.0792	28.4711	-8.0854	7.2825	-1.1342	-1.5892	0.9665	0.531	0.3493	-1.1209	0.0058	-0.5558	0.7849	-0.1018	-0.1046	0.0776	0.0147	0.0376	-0.2168	100.7341	26.2329	50.1724
13	18.9117	-30.4016	8.4547	96.4459	-28.8676	29.7517	-0.0673	0.3427	1.5799	0.9955	-0.5417	-0.2237	-2.1553	0.0275	0.6091	0.4943	-0.0672	-0.0034	0.0612	0.0127	0.3127	95.2008	43.0318	42.7261
14	11.8471	-3.0692	0.6099	1.8272	-0.8075	0.6796	0.207	0.5398	-0.2483	-0.0037	-0.0686	0.1229	-0.0079	0.158	-0.1384	-0.1062	-0.0183	-0.0034	0.1238	-0.0655	-0.1344	101.3895	35.2309	11.4773
15	4.1283	-7.8163	7.6903	36.9742	-5.3645	28.9573	0.0429	-0.0958	-1.4816	-0.9226	0.4375	-0.3939	-0.4746	0.0024	-0.4804	-0.1516	0.0141	-0.0672	0.1338	0.0462	-0.0595	113.8909	29.1545	18.2134
16	6.9804	-1.4643	-1.3317	15.9751	-8.9163	5.651	0.7066	0.5595	0.1998	0.3921	-0.7992	0.2678	-0.1658	0.3244	0.0926	-0.1095	-0.0817	0.0145	0.0915	-0.0086	-0.1837	104.5432	38.0414	13.2159
17	6.1788	8.8593	-11.6199	15.5733	-20.0607	25.8791	0.3273	0.3166	-0.0498	0.4694	-0.0529	0.4468	0.1286	0.275	-0.2743	0.0304	-0.1272	0.0007	-0.0191	0.0038	-0.1901	100.7223	31.4659	22.8727
18	6.4146	3.8504	-3.0518	3.1615	-3.7555	5.8038	-0.0763	0.0218	-0.2581	-0.0625	-0.0552	-0.239	-0.0087	0.0075	0.1315	-0.0747	-0.0382	0.001	-0.0272	-0.0205	-0.0774	83.9389	18.6284	42.0293
19	2.191	0.5186	-0.0244	0.311	-0.3553	0.6493	0.0536	0.4278	-0.2062	0.1588	0.0538	-0.0339	0.0956	-0.134	-0.1074	-0.0965	-0.0449	-0.0268	0.1164	-0.0093	-0.0731	80.8575	14.6325	33.1101
20	4.912	4.1679	-0.2701	4.0683	-0.6234	0.307	-0.0565	0.5604	0.287	0.1294	0.2182	0.0388	0.087	-0.1283	-0.1617	-0.0979	0.0023	0.009	0.0585	0.0223	-0.0557	85.2286	29.5912	38.0538
21	12.5395	-0.7984	7.0718	0.455	-1.507	6.7509	-0.2637	-0.1844	0.4917	-0.0094	0.0221	0.0211	-0.203	-0.1067	0.2416	-0.0858	-0.0215	-0.0096	0.0124	0.0181	-0.0829	80.2461	23.1133	43.7431
22	2.0549	1.4065	1.2986	1.0958	1.2359	1.7253	-0.0613	0.1518	-0.1902	-0.1276	0.2477	-0.0526	0.1271	-0.1875	-0.1864	-0.0578	-0.0202	-0.0081	0.0307	-0.0155	-0.0511	96.4217	17.9297	33.3656
23	4.6775	-1.2737	0.1552	0.3568	0.1531	3.8248	0.0146	-0.8548	-0.021	0.0485	0.1222	-0.137	0.1791	0.0712	-0.1369	-0.051	-0.0596	-0.0128	-0.0215	-0.0151	-0.0694	81.7304	20.0302	46.0941
24	6.1319	-1.7468	-0.048	2.0339	0.2414	2.5637	-0.0792	0.1792	-0.31	0.1534	0.1062	0.0009	0.1821	-0.4481	-0.027	-0.1211	-0.1305	-0.0042	-0.0278	-0.036	-0.1109	76.3383	10.7094	37.4289
25	1.93	-0.0626	0.7346	0.8088	-1.7479	8.7679	-0.1156	-0.0865	-0.4431	0.0531	0.0833	-0.1921	0.061	0.0887	0.0323	-0.0592	-0.0403	-0.0147	-0.0764	-0.0283	-0.0385	90.1237	8.3836	38.2902
26	5.8547	-0.4255	2.442	5.2257	-4.6173	4.8131	-0.4049	0.3317	-0.5315	-0.2075	0.1839	0.1386	0.9577	-0.4269	0.221	-0.0686	-0.0964	-0.0317	-0.1355	-0.0008	0.1134	95.5615	11.4325	43.1292
27	4.9174	3.4946	0.918	3.4283	2.7463	7.1475	0.1321	0.0285	-0.2065	0.181	0.047	-0.3188	0.3063	0.3477	-0.1791	-0.129	0.0082	0.0275	-0.0591	0.029	-0.048	49.001	6.6496	35.8372
28	29.8636	3.2882	5.4657	1.3477	2.5778	22.1164	-0.7624	1.9248	0.0976	-0.3019	0.4952	0.0355	-0.4169	0.1596	0.2672	-0.1036	-0.1105	0.0063	0.127	-0.0055	-0.1722	40.2114	4.8936	24.9167
29	9.8615	2.3709	-2.8277	0.5967	-0.1768	10.2757	-0.0101	-0.0161	0.002	-0.0282	0.3941	-0.3806	0.1459	-0.0745	-0.384	-0.0934	-0.0265	0.0228	-0.0089	0.0322	-0.0519	44.6232	8.6046	37.3253
30	0.9117	0.5717	0.0515	1.5565	-0.877	0.6931	0.0932	0.0526	0.0647	0.0796	-0.076	0.0144	-0.0662	-0.0075	-0.0172	-0.1019	-0.0412	0.0145	0.1069	0.026	-0.1408	63.957	26.0238	12.1976
31	1.1687	-0.795	-0.8465	1.8138	0.9233	2.9735	0.4537	0.086	-0.1264	-0.0757	-0.3638	-0.1865	-0.0286	-0.0599	-0.0899	-0.1532	-0.0661	-0.0709	0.0349	0.0788	-0.0767	70.1174	19.7663	14.9217
32	9.4703	1.7134	-4.6016	0.31	-0.8325	2.2359	0.1914	-0.3905	-0.0579	0.0233	-0.1655	0.0015	-0.164	0.1876	-0.0259	-0.1044	-0.0591	-0.0117	0.1194	0.0029	-0.0964	62.0439	31.7396	20.1733
33	8.8177	4.0361	5.7629	2.5578	2.7055	5.63	-0.4653	0.04	0.4466	-0.382	0.0919	-0.0593	-0.3836	-0.0207	0.3733	-0.1113	-0.0199	0.0173	0.0415	0.1222	-0.0974	60.6473	35.8149	8.9752
34	4.7054	-0.1525	-1.7349	6.0813	-2.1297	2.3041	-0.0406	0.3147	-0.2175	0.2103	0.0257	0.0941	0.012	0.069	0.015	-0.0932	-0.0705	0.0066	0.0778	-0.035	-0.1163	55.1487	16.3667	12.9034
35	8.252	8.1645	0.7238	13.3838	-2.0119	1.4661	-0.3325	0.3623	0.3136	-1.0047	0.196	0.3851	0.0863	-0.2057	0.1365	-0.1147	-0.0215	0.0143	0.1678	0.033	-0.1248	61.4384	33.7479	8.2539
36	2.5594	-0.8532	1.324	4.5563	-0.1627	1.0464	0.1906	0.0216	0.2219	0.2422	-0.0277	-0.3986	-0.2088	0.0113	-0.1628	-0.1701	-0.0464	-0.002	0.0986	0.0324	-0.1612	76.4969	30.8373	13.5281
37	3.3421	3.3544	-3.7588	8.3787	-1.67	5.1095	-0.5659	0.5786	-0.6003	-0.7382	0.4779	-0.6718	0.5284	-0.571	0.0879	-0.1707	-0.0037	0.0153	0.1597	-0.041	-0.1543	72.0879	21.834	1.7205
38	1.217	-0.8211	1.6131	8.3422	-12.5535	19.0161	-0.3072	-0.0189	-0.2623	0.0818	0.2926	-0.5883	0.4153	-0.5319	0.0146	-0.1499	-0.0113	0.0165	0.1186	-0.0832	-0.1641	61.742	23.6532	-1.0996
39	4.6781	0.5911	0.0249	25.3647	-9.5365	14.0281	-0.1786	0.253	-1.2552	0.0802	-0.173	-1.4039	1.0232	0.5137	0.3516	-0.0504	-0.1044	0.0024	0.3608	-0.0792	0.0213	55.6645	16.6208	5.7823
40	5.8873	2.431	0.657	6.3272	-0.561	1.0617	0.0745	0.2441	0.395	0.2453	-0.2952	0.3052	-0.0756	0.0239	0.2207	-0.1169	-0.0247	0.0103	0.0552	0.0319	-0.1176	60.8812	21.6848	38.8406
41	8.8835	-2.1624	8.3759	1.8539	-4.4447	12.2574	0.0201	0.6483	-0.1482	0.0969	-0.1786	0.1135	-0.1935	0.5193	0.1585	-0.0862	0.0255	-0.0059	0.1182	-0.0336	-0.1245	58.7754	18.9456	32.228
42	7.3923	-1.0925	7.1249	2.2308	-0.5934	6.9692	0.0063	-0.3641	0.0707	-0.0578	0.1266	-0.1191	-0.2124	-0.3924	-0.1329	-0.1742	-0.0143	0.0324	0.2605	0.0851	-0.1475	34.2979	23.7959	9.3185
43	2.9401	2.1923	1.5181	2.1018	-1.3531	14.0029	0.3627	0.3933	0.323	0.2712	-0.2415	0.1836	-0.0396	-0.0518	-0.1212	-0.2471	0.0067	0.043	0.1825	0.0439	-0.1577	27.7352	26.772	18.787
44	7.7473	-4.1045	3.0703	2.3997	-1.6057	1.2187	0.0397	0.1774	0.1733	0.0444	-0.2099	-0.0449	-0.1562	-0.0542	0.1702	-0.1539	-0.0389	0.0234	0.1541	0.0534	-0.1034	35.2514	23.9766	19.4852
45	10.5371	-2.4076	-0.972	0.5713	0.3433	0.7816	0.1856	-0.3999	-0.5422	0.1223	-0.0272	-0.1098	0.0458	-0.2135	-0.1584	-0.1424	-0.0728	-0.0108	0.1589	0.0656	-0.0751	39.2813	15.1659	14.8505
46	6.9866	6.3478	-1.7149	11.243	1.0087	1.6241	-0.2903	0.6916	-0.2597	0.0209	0.4939	-0.268	-0.1601	-0.4516	-0.2036	-0.1776	-0.0534	-0.0344	0.3322	0.0985	-0.2008	38.9881	22.3511	5.7207
47	2.4965	-0.0024	-1.3677	0	0.0013	0.7493	-0.0265	-0.1721	0.2918	0.0447	-0.1678	-0.0045	-0.0139	-0.4463	0.1943	-0.0954	-0.0256	-0.021	0.1391	0.03	-0.067	46.4124	31.1626	22.179
48	4.7178	3.9768	1.9891	4.6917	2.9671	11.6797	-0.6085	0.8402	0.2626	-0.5821	0.5327	0.0366	-0.7669	0.1994	0.0758	-0.1823	-0.0008	-0.0092	0.0901	0.0437	-0.1526	36.6453	22.5421	6.2732
49	3.6382	1.6079	-0.6827	1.6998	0.0816	3.5296	0.1168	0.1372	0.1272	0.0202	0.0741	0.2234	-0.1834	-0.5818	-0.1908	-0.251	0.0164	0.0313	0.1959	0.0359	-0.1719	24.655	26.2025	14.3299
50	10.2888	-1.205	4.8133	0.9683	-3.783	14.7811	0.0096	0.161	0.2612	0.1457	-0.2014	0.1724	-0.5858	0.001	0.1919	-0.0864	0.0152	0.0769	0.0523	0.0181	-0.0798	36.0274	34.4383	18.045
51	8.4839	2.3847	-10.7972	2.5555	-9.909	38.8072	-0.1331	0.3598	0.4534	0.4273	0.0653	0.2079	0.4818	-0.9073	0.0678	-0.1796	0.071	0.0136	0.1018	0.0554	-0.1699	35.812	36.9396	4.0506
52	8.1966	0.9993	6.79	9.7512	7.8189	41.0241	0.0977	-0.7152	0.9953	0.7604	-0.5818	0.6334	-1.1595	-1.1666	0.4841	-0.0571	0.003	0.0232	0.0975	0.0803	0.058	45.2848	36.1424	15.617

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	X-RAY DIFFRACTION	1	A	A	1 - 18	3 - 20
2	X-RAY DIFFRACTION	2	A	A	19 - 27	21 - 29
3	X-RAY DIFFRACTION	3	A	A	28 - 37	30 - 39
4	X-RAY DIFFRACTION	4	A	A	38 - 47	40 - 49
5	X-RAY DIFFRACTION	5	A	A	48 - 82	50 - 84
6	X-RAY DIFFRACTION	6	A	A	83 - 98	85 - 100
7	X-RAY DIFFRACTION	7	A	A	99 - 113	101 - 115
8	X-RAY DIFFRACTION	8	A	A	114 - 124	116 - 126
9	X-RAY DIFFRACTION	9	A	A	125 - 142	127 - 144
10	X-RAY DIFFRACTION	10	A	A	143 - 158	145 - 160
11	X-RAY DIFFRACTION	11	A	A	159 - 165	161 - 167
12	X-RAY DIFFRACTION	12	A	A	166 - 173	168 - 175
13	X-RAY DIFFRACTION	13	A	A	174 - 177	176 - 179
14	X-RAY DIFFRACTION	14	B	B	1 - 16	3 - 18
15	X-RAY DIFFRACTION	15	B	B	17 - 22	19 - 24
16	X-RAY DIFFRACTION	16	B	B	23 - 31	25 - 33
17	X-RAY DIFFRACTION	17	B	B	32 - 38	34 - 40
18	X-RAY DIFFRACTION	18	B	B	39 - 47	41 - 49
19	X-RAY DIFFRACTION	19	B	B	48 - 73	50 - 75
20	X-RAY DIFFRACTION	20	B	B	74 - 87	76 - 89
21	X-RAY DIFFRACTION	21	B	B	88 - 98	90 - 100
22	X-RAY DIFFRACTION	22	B	B	99 - 112	101 - 114
23	X-RAY DIFFRACTION	23	B	B	113 - 123	115 - 125
24	X-RAY DIFFRACTION	24	B	B	124 - 144	126 - 146
25	X-RAY DIFFRACTION	25	B	B	145 - 161	147 - 163
26	X-RAY DIFFRACTION	26	B	B	162 - 176	164 - 178
27	X-RAY DIFFRACTION	27	C	C	1 - 16	3 - 18
28	X-RAY DIFFRACTION	28	C	C	17 - 23	19 - 25
29	X-RAY DIFFRACTION	29	C	C	24 - 33	26 - 35
30	X-RAY DIFFRACTION	30	C	C	34 - 56	36 - 58
31	X-RAY DIFFRACTION	31	C	C	57 - 72	59 - 74
32	X-RAY DIFFRACTION	32	C	C	73 - 92	75 - 94
33	X-RAY DIFFRACTION	33	C	C	93 - 100	95 - 102
34	X-RAY DIFFRACTION	34	C	C	101 - 112	103 - 114
35	X-RAY DIFFRACTION	35	C	C	113 - 120	115 - 122
36	X-RAY DIFFRACTION	36	C	C	121 - 135	123 - 137
37	X-RAY DIFFRACTION	37	C	C	136 - 148	138 - 150
38	X-RAY DIFFRACTION	38	C	C	149 - 166	151 - 168
39	X-RAY DIFFRACTION	39	C	C	167 - 178	169 - 180
40	X-RAY DIFFRACTION	40	D	D	1 - 27	3 - 29
41	X-RAY DIFFRACTION	41	D	D	28 - 39	30 - 41
42	X-RAY DIFFRACTION	42	D	D	40 - 47	42 - 49
43	X-RAY DIFFRACTION	43	D	D	48 - 63	50 - 65
44	X-RAY DIFFRACTION	44	D	D	64 - 73	66 - 75
45	X-RAY DIFFRACTION	45	D	D	74 - 92	76 - 94
46	X-RAY DIFFRACTION	46	D	D	93 - 102	95 - 104
47	X-RAY DIFFRACTION	47	D	D	103 - 112	105 - 114
48	X-RAY DIFFRACTION	48	D	D	113 - 121	115 - 123
49	X-RAY DIFFRACTION	49	D	D	122 - 145	124 - 147
50	X-RAY DIFFRACTION	50	D	D	146 - 155	148 - 157
51	X-RAY DIFFRACTION	51	D	D	156 - 166	158 - 168
52	X-RAY DIFFRACTION	52	D	D	167 - 177	169 - 179

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