PDB-2nr5: Crystal Structure of Protein of Unknown Function SO2669 from Shew...

ID or keywords:

Entry

Database: PDB / ID: 2nr5

Title

Crystal Structure of Protein of Unknown Function SO2669 from Shewanella oneidensis MR-1

Components

Hypothetical protein SO2669

Keywords

STRUCTURAL GENOMICS / UNKNOWN FUNCTION / PSI-2 / MCSG / MAD / Hypothetical protein / SO2669 / Protein Structure Initiative / Midwest Center for Structural Genomics

Function / homology

SO2669-like / UPF0358 superfamily / Helix Hairpins / Orthogonal Bundle / Mainly Alpha / ACETATE ION / Uncharacterized protein

Function and homology information

Biological species

Shewanella oneidensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MAD / Resolution: 1.9 Å

Authors

Nocek, B. / Mulligan, R. / Peppler, T. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Structure of SO2669 protein from Shewanella onedensis Mr-1, a singleton of unknown functions.
Authors: Nocek, B. / Mulligan, R. / Peppler, T. / Joachimiak, A.

History

Deposition	Nov 1, 2006	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 12, 2006	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2008	Group: Version format compliance
Revision 1.2	Jul 13, 2011	Group: Derived calculations / Source and taxonomy / Version format compliance
Revision 1.3	Dec 27, 2023	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 300

BIOMOLECULE THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 8 CHAIN(S). ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	2nr5.cif.gz	124.8 KB	Display	PDBx/mmCIF format
PDB format	pdb2nr5.ent.gz	102.8 KB	Display	PDB format
PDBx/mmJSON format	2nr5.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	2nr5_validation.pdf.gz	512.2 KB	Display	wwPDB validaton report
Full document	2nr5_full_validation.pdf.gz	517.1 KB	Display
Data in XML	2nr5_validation.xml.gz	23.4 KB	Display
Data in CIF	2nr5_validation.cif.gz	35.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/nr/2nr5 ftp://data.pdbj.org/pub/pdb/validation_reports/nr/2nr5	HTTPS FTP

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Related structure data

Similar structure data	6weo-3 6weo-12 6weo-7 6weo-11 6weo-1 4z4h-d 1xmx-2 6weo-9 7c3m-2 7b06-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 - HomologyF&H Search
Other databases	TargetDB: APC83621

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Hypothetical protein SO2669

B: Hypothetical protein SO2669

C: Hypothetical protein SO2669

D: Hypothetical protein SO2669

F: Hypothetical protein SO2669

G: Hypothetical protein SO2669

H: Hypothetical protein SO2669

E: Hypothetical protein SO2669

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

2

F: Hypothetical protein SO2669

hetero molecules

F: Hypothetical protein SO2669

hetero molecules

A: Hypothetical protein SO2669

H: Hypothetical protein SO2669

E: Hypothetical protein SO2669

hetero molecules

A: Hypothetical protein SO2669

H: Hypothetical protein SO2669

E: Hypothetical protein SO2669

hetero molecules

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

3

B: Hypothetical protein SO2669

C: Hypothetical protein SO2669

D: Hypothetical protein SO2669

G: Hypothetical protein SO2669

hetero molecules

B: Hypothetical protein SO2669

C: Hypothetical protein SO2669

D: Hypothetical protein SO2669

G: Hypothetical protein SO2669

hetero molecules

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

Unit cell

Length a, b, c (Å)	62.449, 69.879, 129.292
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	17
Space group name H-M	P222₁

#1: Protein	Hypothetical protein SO2669 Mass: 7823.223 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Shewanella oneidensis (bacteria) / Strain: MR-1 / Plasmid: pMCSG7 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q8EDS4
#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL Mass: 118.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 365 / 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: 2.25 Å³/Da / Density % sol: 45.42 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6 Details: 40% MPD, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.9791, 0.9792

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Sep 27, 2006 / Details: mirrors

Radiation

Monochromator: double crystal / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

ID	Wavelength (Å)	Relative weight
1	0.9791	1
2	0.9792	1

Reflection

Resolution: 1.9→40 Å / Num. all: 45546 / Num. obs: 45319 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.9 % / R_merge(I) obs: 0.103 / Net I/σ(I): 20.6

Reflection shell

Resolution: 1.9→1.93 Å / Redundancy: 4.4 % / R_merge(I) obs: 0.64 / Mean I/σ(I) obs: 2 / % possible all: 93.2

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Processing

Software

Name	Version	Classification
REFMAC	5.2.0019	refinement
SBC-Collect		data collection
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing

Refinement

Method to determine structure:

MAD / Resolution: 1.9→40 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.925 / SU B: 2.907 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.149 / ESU R Free: 0.144 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23066	2262	5 %	RANDOM
R_work	0.18143	-	-	-
obs	0.18396	42681	99.17 %	-
all	-	45330	-	-

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: 21.04 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.32 Å²	0 Å²	0 Å²
2-	-	-0.1 Å²	0 Å²
3-	-	-	0.42 Å²

Refinement step

Cycle: LAST / Resolution: 1.9→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3935	0	52	365	4352

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.022	4127
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	2953
X-RAY DIFFRACTION	r_angle_refined_deg	1.449	1.976	5547
X-RAY DIFFRACTION	r_angle_other_deg	0.942	3	7206
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.754	5	505
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.214	24.948	194
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.106	15	855
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	12.447	15	37
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	598
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	4459
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	754
X-RAY DIFFRACTION	r_nbd_refined	0.224	0.2	977
X-RAY DIFFRACTION	r_nbd_other	0.2	0.2	3165
X-RAY DIFFRACTION	r_nbtor_refined	0.175	0.2	2005
X-RAY DIFFRACTION	r_nbtor_other	0.088	0.2	1924
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.181	0.2	318
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.115	0.2	34
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.28	0.2	144
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.166	0.2	42
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	1.57	1.5	3176
X-RAY DIFFRACTION	r_mcbond_other	0.311	1.5	1004
X-RAY DIFFRACTION	r_mcangle_it	1.825	2	3970
X-RAY DIFFRACTION	r_scbond_it	2.953	3	1896
X-RAY DIFFRACTION	r_scangle_it	4.222	4.5	1565
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.901→1.95 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.305	162	-
R_work	0.218	2910	-
obs	-	-	92.78 %

Refinement TLS params.

S32: 0 Å ° / T23: 0 Å² / Method: refined / Origin z: 0 Å / 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 °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)
1	5.8872	0.0404	-0.9408	0.9525	0	4.4459	0.0121	0.4999	-0.4217	-0.5493	-0.0711	-0.274	0.3018	0.0591	0.1896	-0.006	-0.0065	0.1873	0.186	51.603	35.2104
2	5.9138	0.0203	0.6117	1.6737	0	1.8416	0.0362	0.1321	-0.0829	-0.009	-0.0187	-0.1488	0.1037	-0.0176	0.1017	-0.0029	0.006	0.0699	0.0697	38.3036	38.1169
3	1.8504	-0.1172	-0.5812	3.1855	0	2.3041	-0.0076	-0.0025	0.0234	-0.0923	-0.0006	0.249	-0.0352	0.0082	0.0948	-0.0009	0.0039	0.0864	0.082	18.9643	40.5553
4	0.0914	0.2206	0.397	1.0939	0.001	3.3586	-0.0162	-0.1475	0.0067	0.1018	-0.1186	0.3509	0.0808	0.1347	0.204	0.0018	0.0001	0.2089	0.212	7.5526	41.2726
5	0.8457	-0.4003	0.7048	4.6209	0	2.5481	-0.0228	-0.0654	0.0092	0.1263	-0.0283	0.3413	-0.0252	0.0511	0.1161	-0.0022	-0.0008	0.1176	0.1108	14.9814	40.7306
6	9.1717	-2.7368	3.2041	2.3329	0	1.9804	-0.0325	-0.237	0.0515	0.1484	0.0208	0.0104	-0.0633	0.0117	0.1228	-0.0055	0.0108	0.1095	0.0954	27.1143	40.1071
7	1.309	-0.5967	0.4161	1.2261	0	0.3089	-0.0128	-0.2178	0.0869	0.2346	0.012	0.0304	-0.1203	0.0007	0.1212	-0.0023	0.0002	0.1206	0.1223	37.0082	39.7463
8	2.7816	0.5933	1.0442	0.9201	0	9.2529	-0.0047	-0.4127	0.2141	0.5822	0.0208	-0.1529	-0.1634	-0.0162	0.2142	0.0013	0.0024	0.2122	0.2297	26.7754	70.3337
9	3.8049	0.8991	-0.0746	2.5591	0	2.0864	0.0212	-0.1463	-0.0495	0.0836	-0.01	-0.2068	-0.0145	-0.0111	0.1042	0.0052	-0.0016	0.0834	0.0816	15.3545	68.4659
10	8.3263	-0.3635	-1.3266	2.5001	0	1.7415	0.0029	0.098	-0.0822	-0.0345	-0.0125	0.2026	0.0784	0.0095	0.105	0.002	-0.0012	0.0803	0.0739	-3.7215	66.926
11	0.6129	0.4449	-0.7161	0.6989	0	3.1467	-0.0876	0.2291	-0.1366	-0.1205	-0.0052	-0.023	0.2692	0.0927	0.2185	0.0049	-0.0042	0.219	0.2269	-16.5045	66.6017
12	6.0982	2.8451	1.7678	2.1778	0	4.8152	-0.0109	0.2721	-0.3236	-0.1676	-0.0369	0.374	0.3376	0.0478	0.1475	0.0056	0.0014	0.1431	0.1487	-7.4454	68.6405
13	6.5245	1.3273	-0.4793	2.6509	0	2.1515	-0.0246	0.2428	-0.051	-0.1936	0.0192	0.0118	0.0203	0.0054	0.1035	0.004	-0.0011	0.0911	0.0773	4.071	69.2822
14	5.2483	3.3969	-2.1211	5.1756	0	2.3336	-0.0101	0.318	-0.0225	-0.3493	0.0148	-0.0263	0.029	-0.0046	0.1098	0.0115	-0.0039	0.1099	0.1133	14.8815	69.1328
15	6.3013	2.9802	-2.2037	4.8355	0	4.5615	-0.0355	-0.202	-0.4075	0.1481	-0.0277	0.2217	0.4586	0.0632	0.1645	0.0112	-0.0068	0.166	0.1676	-18.3288	73.3571
16	4.9031	0.8998	-0.6367	1.2537	0	1.0599	0.0123	-0.0578	-0.0674	-0.022	0.0027	0.118	0.0477	-0.0149	0.0886	0.0026	0.0005	0.0668	0.0666	-3.9202	75.5637
17	3.9434	-0.7832	0.4851	3.1308	0	2.7797	-0.0139	0.0873	0.1429	-0.0109	0.0076	-0.2666	-0.0959	0.0063	0.1065	-0.0005	0.0034	0.0947	0.0866	14.4241	78.4575
18	0.0001	0	0	0	0	0	-0.0485	-0.1231	0.0696	0.2842	-0.1117	-0.5028	-0.1313	0.1602	0.2162	0	0	0.2162	0.2162	26.8765	80.7419
19	2.5671	1.2813	-1.3489	1.8478	0	2.3786	0.0025	-0.1026	-0.0525	0.0411	-0.0191	-0.1834	0.0383	0.0166	0.1047	0.0011	-0.0041	0.1028	0.1004	16.8048	80.1848
20	10.749	2.4497	0.7516	1.3878	0	1.1061	-0.0315	0.1703	0.1445	-0.1151	0.0296	0.122	-0.1199	0.0019	0.1159	0.0053	0.0022	0.0969	0.0871	4.1407	80.1229
21	3.978	1.2702	1.7006	2.9066	0.0158	0.8381	-0.0141	0.2417	0.1272	-0.2966	-0.0055	0.075	-0.1361	0.0195	0.1237	0.0044	0.004	0.1209	0.1224	-5.9056	79.2039
22	7.768	0.4073	-1.8931	9.093	0	4.9935	0.0186	0.298	0.1648	-0.388	-0.0067	-0.3595	-0.1536	-0.0119	0.1613	0.0017	-0.0069	0.1771	0.1681	26.2783	60.2317
23	6.2896	-0.0024	-0.3148	1.2431	0	1.1464	-0.0064	-0.0639	-0.0559	0.0129	-0.006	0.0078	0.019	0.0124	0.1156	0.0014	-0.006	0.0725	0.0684	6.4651	58.6897
24	0.3843	-0.0477	0.0008	0.006	-0.0001	0	0.0271	-0.0012	0.4662	0.0948	-0.0079	0.5291	-0.4108	-0.0191	0.2172	0	0	0.2168	0.215	-18.4512	55.2782
25	12.4574	-1.9063	-0.4369	7.6105	0	6.2183	0.0019	0.1738	0.0656	-0.1369	-0.028	0.1779	-0.1257	0.0261	0.1639	-0.0059	-0.0012	0.1551	0.1557	-13.6122	49.2384
26	1.1957	0.4698	0.3404	1.2895	0	0.3589	-0.0131	-0.0647	-0.0965	0.0721	-0.006	0.0604	0.0675	0.0191	0.0913	0.0008	-0.0016	0.0892	0.0874	-3.2514	48.7493
27	9.5108	-0.1685	-4.0942	3.5686	0	5.1429	-0.0528	-0.1648	-0.2309	0.1432	0.0169	0.1051	0.2433	0.0358	0.125	-0.0003	-0.0112	0.1083	0.1193	7.012	47.8406
28	6.0137	-1.558	-2.8798	2.8015	0	4.214	-0.0212	0.0026	-0.337	-0.0116	0.0061	-0.0467	0.3743	0.0152	0.1096	-0.0044	-0.0114	0.1137	0.1066	14.7713	49.6803
29	3.201	0.7262	1.873	1.2909	0	4.7986	-0.0727	0.3291	-0.0994	-0.4497	0.0322	0.3419	0.011	0.0405	0.2016	-0.0016	0.0095	0.2073	0.2061	6.881	41.5054
30	5.6979	0.7015	2.2135	1.8328	0	2.5271	0.0325	0.0334	-0.0848	-0.0484	-0.0155	0.1272	0.0471	-0.0171	0.1103	0.002	0.014	0.0714	0.0731	22.1722	44.4643
31	5.4877	1.8787	2.8831	2.7439	0	4.3952	0.0026	-0.1953	0.1759	0.2541	0.0124	-0.1944	-0.1065	-0.0151	0.1123	0.0005	0.0053	0.0956	0.1007	42.3458	45.7104
32	0.4549	-0.5211	0.0899	0.7156	-0.0234	0.0711	-0.1234	-0.5787	0.3753	0.565	0.152	-0.0269	-0.2318	-0.0287	0.254	-0.0027	0.0004	0.2555	0.2569	51.7122	48.0959
33	4.6558	-1.338	-0.4445	3.0646	0	6.0915	-0.0247	-0.465	0.4956	0.3481	0.0687	-0.5067	-0.3545	-0.0439	0.1447	-0.0034	0.0008	0.1328	0.1436	40.9687	55.2107
34	8.9059	-2.9848	3.9038	2.8946	0	2.8798	-0.0389	-0.0039	0.3983	0.0291	0.0438	-0.0192	-0.3449	-0.005	0.1377	-0.0083	0.0083	0.1156	0.1223	29.0246	55.7048
35	5.0181	-2.6001	2.4855	1.6655	-0.0126	6.3409	0.0021	-0.0554	0.3049	0.0492	0.0161	0.0005	-0.3482	-0.0181	0.1201	-0.0065	0.0088	0.1255	0.1265	19.9939	53.9254
36	5.0578	0.7011	3.9989	0.1593	0.0008	8.0979	-0.0084	-0.148	-0.083	0.3138	0.1126	-0.7169	0.1928	-0.1042	0.1633	-0.0013	0.0109	0.1632	0.1706	51.207	94.108
37	4.9719	-0.3571	-0.7237	1.3337	0	2.9591	-0.0077	-0.1092	-0.0352	0.0632	-0.003	-0.2012	0.0515	0.0106	0.0815	-0.0031	-0.0006	0.072	0.0773	41.968	94.5755
38	10.439	-0.2758	4.8082	4.3248	0	10.2265	-0.0595	0.1714	0.2995	-0.0236	0.0114	-0.1188	-0.2951	0.048	0.0747	0.0033	0.0171	0.0684	0.0737	31.3148	95.1826
39	2.3372	-0.509	0.0126	3.1137	0	3.7477	0.0115	-0.0634	-0.1107	-0.0098	0.0072	0.24	0.0553	-0.0186	0.0916	-0.0025	0.0014	0.0735	0.0806	20.1548	92.713
40	1.331	-1.6461	0.7321	2.9318	0	2.0788	-0.0317	0.0519	-0.001	-0.1205	0.0724	0.6123	-0.1676	-0.0407	0.1262	-0.0082	-0.0012	0.1222	0.1201	14.6225	86.3346
41	8.3998	-0.0833	-1.1541	1.0829	0	1.04	-0.0116	0.0789	-0.2169	-0.0375	0.0157	-0.0734	0.1311	-0.004	0.1148	0.0001	-0.002	0.0901	0.0995	30.4762	83.203
42	5.8169	-1.3915	-1.7698	1.5795	0	3.7907	-0.0285	-0.1063	-0.2817	0.1209	0.0084	0.0415	0.3188	0.0202	0.091	-0.0043	-0.007	0.0898	0.0854	40.2608	85.0582
43	3.4299	-1.017	3.3255	0.8697	-0.2273	4.2375	0.0125	0.003	-0.2192	-0.2987	0.1435	1.0027	0.2304	-0.156	0.2202	-0.0002	0.0085	0.221	0.2214	-16.7173	60.8426
44	5.7777	-0.6513	-1.1473	1.184	0	1.4408	0.0043	-0.0071	0.0882	0.0087	0.0009	0.1032	-0.0321	-0.0052	0.104	-0.0014	-0.0029	0.0755	0.0807	-1.4062	61.2458
45	5.9919	-1.0907	-1.7203	3.6435	0	4.3561	0.0101	0.11	-0.1044	-0.1337	0.0186	-0.3201	0.1172	-0.0286	0.1034	-0.0028	-0.0023	0.0876	0.0971	16.1873	60.0919
46	0	0	0	0	0	0.0001	0.0031	0.135	-0.1957	0.0332	0.1604	-0.3248	0.1844	-0.1636	0.2174	0	0	0.2174	0.2174	24.4374	55.2246
47	2.3307	-1.3804	-1.7816	3.4519	0	3.6812	0.0125	0	-0.0388	0.0382	0.0261	-0.3142	0.0752	-0.0385	0.1093	-0.0036	-0.0006	0.1022	0.1074	15.4237	51.0924
48	4.5035	0.6371	-0.1865	1.4498	0	2.1672	0.0222	0.1755	-0.1136	-0.1293	-0.0159	0.0591	0.0913	-0.0063	0.0974	-0.0015	-0.0004	0.0824	0.0833	1.6726	51.9027
49	5.2676	0.3602	-1.3166	1.5358	0	8.3886	-0.0278	0.1705	-0.4254	-0.1565	-0.01	0.0839	0.3967	0.0377	0.1307	-0.005	-0.0026	0.1407	0.1389	-8.0984	50.9977
50	6.2695	1.0937	-0.8247	7.1598	0	8.7351	0.0209	0.2468	0.3933	-0.3706	0.1101	0.0759	-0.2861	-0.131	0.1721	0.0032	-0.004	0.173	0.1899	7.9417	32.7826
51	3.8002	-0.5631	1.1366	1.611	0	1.8776	-0.0049	0.1275	0.0549	-0.0916	0.0044	0.1136	-0.0422	0.0006	0.086	-0.0031	0.0091	0.0585	0.0595	21.7289	30.5269
52	2.9728	-1.5849	0.7008	4.1958	0	3.6265	0.0248	-0.2317	-0.1858	0.2119	-0.0389	-0.1419	0.1354	0.014	0.0887	0.0008	0.0005	0.0873	0.0813	39.2667	28.1095
53	1.0693	1.399	-0.2195	2.5157	0	3.2295	-0.0567	0.2358	-0.0037	-0.3952	-0.0584	-0.5306	-0.0339	0.115	0.17	0.0073	-0.0028	0.1705	0.1773	50.9161	28.9743
54	2.9576	-2.1466	-0.0707	3.6039	0	2.3981	-0.0163	-0.185	-0.0171	0.1944	0.0041	-0.166	-0.0086	0.0123	0.1091	-0.0045	0.0013	0.1062	0.1023	39.5081	27.9917
55	7.7587	-2.4835	1.0854	1.6953	0	0.876	-0.0282	-0.2459	-0.0967	0.1568	0.0303	-0.0068	0.0721	-0.0021	0.1064	-0.0049	0.0043	0.0923	0.0845	26.5612	28.828
56	5.7892	-2.4111	-1.6808	4.9181	0	0.7599	0.0059	-0.2664	-0.0755	0.2947	-0.0077	0.1436	0.0315	0.0018	0.1117	-0.0085	-0.0058	0.1101	0.1091	16.9032	29.2352

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 - 5	4 - 8
2	X-RAY DIFFRACTION	2	A	A	6 - 21	9 - 24
3	X-RAY DIFFRACTION	3	A	A	22 - 30	25 - 33
4	X-RAY DIFFRACTION	4	A	A	31 - 40	34 - 43
5	X-RAY DIFFRACTION	5	A	A	41 - 47	44 - 50
6	X-RAY DIFFRACTION	6	A	A	48 - 56	51 - 59
7	X-RAY DIFFRACTION	7	A	A	57 - 64	60 - 67
8	X-RAY DIFFRACTION	8	B	B	1 - 5	4 - 8
9	X-RAY DIFFRACTION	9	B	B	6 - 18	9 - 21
10	X-RAY DIFFRACTION	10	B	B	19 - 30	22 - 33
11	X-RAY DIFFRACTION	11	B	B	31 - 41	34 - 44
12	X-RAY DIFFRACTION	12	B	B	42 - 46	45 - 49
13	X-RAY DIFFRACTION	13	B	B	47 - 56	50 - 59
14	X-RAY DIFFRACTION	14	B	B	57 - 64	60 - 67
15	X-RAY DIFFRACTION	15	C	C	1 - 6	4 - 9
16	X-RAY DIFFRACTION	16	C	C	7 - 21	10 - 24
17	X-RAY DIFFRACTION	17	C	C	22 - 30	25 - 33
18	X-RAY DIFFRACTION	18	C	C	31 - 40	34 - 43
19	X-RAY DIFFRACTION	19	C	C	41 - 47	44 - 50
20	X-RAY DIFFRACTION	20	C	C	48 - 56	51 - 59
21	X-RAY DIFFRACTION	21	C	C	57 - 64	60 - 67
22	X-RAY DIFFRACTION	22	D	D	2 - 6	5 - 9
23	X-RAY DIFFRACTION	23	D	D	7 - 28	10 - 31
24	X-RAY DIFFRACTION	24	D	D	29 - 37	32 - 40
25	X-RAY DIFFRACTION	25	D	D	38 - 42	41 - 45
26	X-RAY DIFFRACTION	26	D	D	43 - 50	46 - 53
27	X-RAY DIFFRACTION	27	D	D	51 - 56	54 - 59
28	X-RAY DIFFRACTION	28	D	D	57 - 64	60 - 67
29	X-RAY DIFFRACTION	29	E	H	-2 - 4	1 - 7
30	X-RAY DIFFRACTION	30	E	H	5 - 23	8 - 26
31	X-RAY DIFFRACTION	31	E	H	24 - 31	27 - 34
32	X-RAY DIFFRACTION	32	E	H	32 - 40	35 - 43
33	X-RAY DIFFRACTION	33	E	H	41 - 48	44 - 51
34	X-RAY DIFFRACTION	34	E	H	49 - 56	52 - 59
35	X-RAY DIFFRACTION	35	E	H	57 - 64	60 - 67
36	X-RAY DIFFRACTION	36	F	E	3 - 7	6 - 10
37	X-RAY DIFFRACTION	37	F	E	8 - 15	11 - 18
38	X-RAY DIFFRACTION	38	F	E	16 - 21	19 - 24
39	X-RAY DIFFRACTION	39	F	E	22 - 30	25 - 33
40	X-RAY DIFFRACTION	40	F	E	31 - 47	34 - 50
41	X-RAY DIFFRACTION	41	F	E	48 - 56	51 - 59
42	X-RAY DIFFRACTION	42	F	E	57 - 64	60 - 67
43	X-RAY DIFFRACTION	43	G	F	3 - 7	6 - 10
44	X-RAY DIFFRACTION	44	G	F	8 - 23	11 - 26
45	X-RAY DIFFRACTION	45	G	F	24 - 30	27 - 33
46	X-RAY DIFFRACTION	46	G	F	31 - 40	34 - 43
47	X-RAY DIFFRACTION	47	G	F	41 - 48	44 - 51
48	X-RAY DIFFRACTION	48	G	F	49 - 58	52 - 61
49	X-RAY DIFFRACTION	49	G	F	59 - 64	62 - 67
50	X-RAY DIFFRACTION	50	H	G	1 - 5	4 - 8
51	X-RAY DIFFRACTION	51	H	G	6 - 23	9 - 26
52	X-RAY DIFFRACTION	52	H	G	24 - 29	27 - 32
53	X-RAY DIFFRACTION	53	H	G	30 - 39	33 - 42
54	X-RAY DIFFRACTION	54	H	G	40 - 47	43 - 50
55	X-RAY DIFFRACTION	55	H	G	48 - 56	51 - 59
56	X-RAY DIFFRACTION	56	H	G	57 - 64	60 - 67

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