PDB-3e0r: Crystal structure of cppA protein from Streptococcus pneumoniae TIGR4

ID or keywords:

Entry

Database: PDB / ID: 3e0r

Title

Crystal structure of cppA protein from Streptococcus pneumoniae TIGR4

Components

C3-degrading proteinase (CppA protein)

Keywords

HYDROLASE / cppA / C3-degrading proteinase / MCSG / PSI / SAD / Structural Genomics / Protein Structure Initiative / Midwest Center for Structural Genomics

Function / homology

Function and homology information

C3-degrading proteinase like domains / CppA, N-terminal / CppA, C-terminal / CppA N-terminal / CppA C-terminal / 2,3-Dihydroxybiphenyl 1,2-Dioxygenase, domain 1 / 2,3-Dihydroxybiphenyl 1,2-Dioxygenase; domain 1 / Glyoxalase/Bleomycin resistance protein/Dihydroxybiphenyl dioxygenase / Roll / Alpha Beta
Similarity search - Domain/homology

Biological species

Streptococcus pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 2.3 Å

Authors

Nocek, B. / Mulligan, R. / Abdullah, J. / Otwinowski, Z. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: Crystal structure of cppA protein from Streptococcus pneumoniae TIGR4
Authors: Nocek, B. / Mulligan, R. / Abdullah, S. / Otwinowski, Z. / Joachimiak, A.

History

Deposition	Jul 31, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 19, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Oct 30, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3e0r.cif.gz	214.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	3e0r_validation.pdf.gz	449.4 KB	Display	wwPDB validaton report
Full document	3e0r_full_validation.pdf.gz	467.7 KB	Display
Data in XML	3e0r_validation.xml.gz	48.5 KB	Display
Data in CIF	3e0r_validation.cif.gz	65 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e0/3e0r ftp://data.pdbj.org/pub/pdb/validation_reports/e0/3e0r	HTTPS FTP

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Related structure data

Similar structure data	3u0i-1 2asf-1 5dmv-d 2zdo-1 6om5-d 4d2o-2 4x42-2 4fnh-d 3lgn-d 5whb-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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: apc80508

Similar structure data

Other databases

TargetDB: apc80508

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: C3-degrading proteinase (CppA protein)

B: C3-degrading proteinase (CppA protein)

C: C3-degrading proteinase (CppA protein)

D: C3-degrading proteinase (CppA protein)

hetero molecules

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

1

A: C3-degrading proteinase (CppA protein)

defined by software
28 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: C3-degrading proteinase (CppA protein)

hetero molecules

defined by author&software
28 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: C3-degrading proteinase (CppA protein)

defined by author&software
28 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: C3-degrading proteinase (CppA protein)

defined by author&software
28 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	114.742, 130.741, 91.535
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

Details

authors state that the biological assembly is currently unknown

#1: Protein	C3-degrading proteinase (CppA protein) Mass: 27984.016 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptococcus pneumoniae (bacteria) / Strain: TIGR4 / Gene: cppA, SP_1449 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9X4I9
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 549 / Source method: isolated from a natural source / Formula: H₂O
Has protein modification	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: 3.07 Å³/Da / Density % sol: 59.89 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8 Details: 0.01M sodium citrate 33% PEG 6000, pH 8.0, 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-BM / Wavelength: 0.9794 Å
Detector	Type: SBC-3 / Detector: CCD / Date: Nov 9, 2007 / Details: mirrors
Radiation	Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9794 Å / Relative weight: 1
Reflection	Resolution: 2.3→40 Å / Num. all: 63993 / Num. obs: 62250 / % possible obs: 97.7 % / Observed criterion σ(I): 2 / Redundancy: 4.4 % / R_merge(I) obs: 0.151 / Net I/σ(I): 9.5
Reflection shell	Resolution: 2.3→2.34 Å / Redundancy: 3.1 % / R_merge(I) obs: 0.555 / Mean I/σ(I) obs: 2 / % possible all: 83.4

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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
SHELX		phasing
Coot		model building
MLPHARE		phasing
PHENIX		phasing
REFMAC		phasing
ARP/wARP		model building

Refinement

Method to determine structure:

SAD / Resolution: 2.3→40 Å / Cor.coef. F_o:F_c: 0.956 / Cor.coef. F_o:F_c free: 0.923 / SU B: 12.716 / SU ML: 0.164 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.26 / ESU R Free: 0.23 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25632	3064	5.1 %	RANDOM
R_work	0.18934	-	-	-
all	0.1922	60080	-	-
obs	0.19277	57016	97.17 %	-

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: 20.228 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.91 Å²	0 Å²	0 Å²
2-	-	-1.15 Å²	0 Å²
3-	-	-	-1.76 Å²

Refinement step

Cycle: LAST / Resolution: 2.3→40 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7602	0	1	549	8152

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.02	0.022	7773
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	5347
X-RAY DIFFRACTION	r_angle_refined_deg	1.758	1.984	10496
X-RAY DIFFRACTION	r_angle_other_deg	1.007	3	13137
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.571	5	951
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.115	25.472	371
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.961	15	1485
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.796	15	38
X-RAY DIFFRACTION	r_chiral_restr	0.1	0.2	1207
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	8502
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1476
X-RAY DIFFRACTION	r_nbd_refined	0.197	0.2	1280
X-RAY DIFFRACTION	r_nbd_other	0.203	0.2	5497
X-RAY DIFFRACTION	r_nbtor_refined	0.174	0.2	3566
X-RAY DIFFRACTION	r_nbtor_other	0.091	0.2	4453
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.187	0.2	455
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.005	0.2	1
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.269	0.2	30
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.286	0.2	99
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.169	0.2	19
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	1.005	1.5	5823
X-RAY DIFFRACTION	r_mcbond_other	0.188	1.5	1910
X-RAY DIFFRACTION	r_mcangle_it	1.291	2	7694
X-RAY DIFFRACTION	r_scbond_it	2.204	3	3362
X-RAY DIFFRACTION	r_scangle_it	3.077	4.5	2800
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.3→2.36 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.299	214	-
R_work	0.23	3782	-
obs	-	-	88.94 %

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	2.8252	3.1577	0.0283	3.6417	0.6488	3.3904	-0.0695	0.1743	0.4353	-0.0905	-0.2568	-0.2513	-0.4291	0.2611	0.3262	0.1305	0.0738	0.0194	0.0921	-0.0393	0.0553	15.1431	13.1974	83.1193
2	9.854	6.4444	-6.6309	15.7709	-3.7267	24.7066	0.267	-0.2672	-0.2629	0.5701	0.2636	-0.2781	0.4094	-0.9384	-0.5306	0.1488	-0.1603	-0.1632	0.2854	0.0913	0.0078	17.8805	8.5946	103.5484
3	17.5478	4.0814	0.5725	5.159	2.6691	3.1124	0.4356	-1.0772	-0.0476	0.8721	-0.2259	0.2394	0.1322	-0.0087	-0.2097	0.2116	-0.0665	0.0358	0.0772	0.0134	0.083	11.4992	15.9668	100.7088
4	71.1884	-20.3825	18.8558	5.8359	-5.3987	4.9944	-2.8708	-0.4383	-4.6887	3.7755	2.3202	2.0612	1.9912	0.3617	0.5505	1.1868	0.2634	0.0115	0.4542	-0.0321	0.6612	10.8499	3.4122	94.5866
5	10.6052	-0.6176	-0.7465	5.3709	-0.6076	0.132	-0.1555	0.0505	0.2082	0.4472	-0.0713	0.2277	-0.0303	-0.0536	0.2268	0.1473	-0.0257	0.0179	0.0971	-0.0329	0.0522	8.759	12.8835	91.9633
6	6.51	1.2149	0.2434	2.7871	1.2532	1.9736	0.4228	-0.1797	-0.4723	0.3573	-0.2692	-0.4615	0.1923	0.1567	-0.1536	0.1862	-0.0804	-0.0753	0.0513	0.0128	0.0366	25.8898	13.5017	93.9798
7	14.9773	3.8705	-1.5343	5.7719	2.0048	4.785	0.096	-1.4656	0.8034	0.6178	-0.4899	0.5277	-0.1153	-0.1865	0.3939	0.1569	-0.0303	0.1232	0.0694	-0.2081	0.2111	11.6398	27.9574	102.6209
8	5.3951	0.9858	0.622	4.1317	2.234	2.0455	0.1335	-0.692	0.7793	0.0731	-0.1835	-0.0635	-0.1874	-0.1464	0.0501	0.1409	-0.086	0.0437	0.0429	-0.0902	0.133	18.219	27.3531	97.8094
9	9.5594	8.4353	0.1143	12.8737	11.6228	24.448	-1.0385	0.6229	2.2297	-1.7871	0.1307	0.1588	-1.7136	-0.0677	0.9078	-0.0294	-0.0379	-0.0409	-0.1612	0.0526	0.615	16.4591	35.6054	92.5229
10	15.1128	2.1013	-1.8874	6.8114	-0.2231	5.3273	0.5906	-2.3479	2.0127	1.2806	-1.1404	1.185	-0.2825	-0.0309	0.5498	0.4551	-0.0862	0.1837	0.2927	-0.3344	0.3102	7.535	29.6307	106.0016
11	9.244	-0.9629	-6.1122	2.7911	1.0569	5.5972	0.0771	0.2545	0.0203	-0.1856	-0.0039	-0.0132	-0.4312	0.2829	-0.0732	0.0556	-0.11	-0.0637	0.1028	0.0097	0.0731	23.3644	20.5148	84.2403
12	8.2416	-11.4587	-4.9055	16.565	5.0148	8.0643	0.3311	1.2918	0.38	-1.1949	-0.6409	-0.0194	-1.5635	-0.5028	0.3099	0.2389	-0.05	0.018	0.1669	-0.0016	0.0601	21.4657	19.8294	76.0368
13	3.4178	2.2941	-0.1453	11.4603	-6.1488	6.6096	-0.0508	0.0539	-0.7062	-0.0425	0.1192	-1.0507	-0.2423	0.4031	-0.0684	0.0145	-0.0646	-0.0218	0.0302	-0.0563	0.2193	32.3433	13.4647	87.9266
14	1.8102	1.3706	-0.6839	4.2187	0.9551	0.9405	0.1714	-0.0035	0.0455	-0.4713	-0.2164	-0.113	-0.1311	-0.4184	0.045	0.199	-0.0076	-0.0115	0.1316	-0.032	0.086	15.7874	9.5588	76.986
15	5.2588	5.0075	0.9128	10.8251	0.5713	6.4817	0.1698	0.1615	-0.0961	0.1724	-0.0058	-0.351	-0.2445	0.5967	-0.1639	0.057	0.0014	0.0009	0.0925	-0.0434	0.046	20.7616	2.7353	72.894
16	13.6816	2.3937	0.8977	4.2742	0.7965	3.0194	0.2314	0.3395	-0.0732	0.0479	-0.03	-0.0744	-0.2094	0.1149	-0.2013	0.1223	-0.0116	0.0453	0.0376	-0.0694	0.0665	19.9863	8.3891	79.172
17	6.1349	-2.1772	-5.043	3.5986	1.2228	6.9494	0.1119	-0.1563	-0.6535	-0.2171	-0.4828	0.2666	-0.054	0.1064	0.3709	0.1514	-0.0839	-0.0848	0.0559	-0.0032	0.061	41.5522	48.396	37.6623
18	11.1278	-4.8578	0.3522	5.2411	-3.7621	10.0036	-0.138	-0.514	0.2151	1.1115	0.1738	-0.2104	-1.0266	0.1274	-0.0358	0.2506	-0.1623	-0.0069	0.0789	-0.0229	0.0101	33.8109	51.725	59.3407
19	6.6253	-0.1127	1.3098	2.8034	2.6714	2.849	-0.1718	-0.3798	-0.0874	0.4437	-0.083	-0.5892	-0.9231	0.1696	0.2548	0.3214	-0.1625	-0.0698	0.2032	-0.0059	0.0287	41.5963	51.8998	56.1485
20	8.5266	-2.0852	-0.8418	10.5174	-2.1457	0.6357	-0.2726	-0.4847	-0.4187	-0.0692	0.2041	-0.4303	0.2355	-0.1395	0.0685	0.0905	-0.1072	-0.0493	0.15	0.0319	0.09	45.0386	47.0152	51.3014
21	35.318	-3.5254	0.813	4.783	1.326	5.7282	-0.0849	-0.6204	2.3108	0.7106	0.0771	0.0962	-1.0891	-0.0084	0.0078	0.3299	-0.0486	0.0929	-0.0624	0.0028	0.0645	27.4216	59.05	51.4566
22	3.8221	-2.3539	1.9007	6.9955	-2.8008	4.4795	0.0519	-0.0758	-0.1585	0.3359	-0.12	-0.1138	0.1348	-0.1555	0.0681	0.049	-0.1753	0.0236	0.071	-0.0017	0.0323	33.5458	38.0407	52.0122
23	34.2625	-11.3912	28.8664	9.6368	-5.4312	27.287	-1.1285	-2.7036	2.327	1.0055	-0.7713	-0.115	-0.7923	-0.1008	1.8998	0.5757	-0.4702	0.1388	0.7029	-0.0797	0.2405	28.4803	37.3002	62.9084
24	16.6408	6.2597	-2.9124	11.0304	-0.1097	13.1857	0.4099	0.1571	-0.6329	-0.809	-0.0169	-0.9065	0.0915	0.2011	-0.3929	0.0815	-0.1253	0.0086	-0.0376	0.036	0.1361	31.3884	27.1167	52.3579
25	1.6619	2.0457	0.4543	7.9711	-0.3216	0.8742	-0.0197	-0.0766	-0.1576	0.4715	0.0031	0.2306	0.0083	-0.0296	0.0166	0.0785	-0.1108	0.0261	0.1012	0.0481	0.0749	30.6586	34.5654	51.7293
26	24.2256	19.5495	-5.0053	18.2306	-4.5045	7.5404	0.4411	-2.8682	-0.9023	0.9416	-1.2423	-0.2605	0.572	0.1457	0.8012	0.3988	-0.0518	-0.1576	0.5104	0.2504	0.3721	35.8658	31.8706	62.8271
27	0.0069	-0.0438	-0.115	4.0267	-2.2044	4.1985	-0.0225	0.1381	-0.1701	-0.3893	-0.11	0.1981	0.3969	-0.3511	0.1324	0.1037	-0.1337	0.0012	0.124	-0.0403	0.0927	31.122	44.3279	37.1826
28	6.7626	-3.1126	0.984	11.183	0.2384	7.4792	0.2623	0.4084	0.0117	-0.628	-0.1717	0.0693	0.3669	-0.5462	-0.0906	0.0383	-0.1221	0.0171	0.0438	0.032	-0.0335	26.8192	46.5341	37.4462
29	5.1079	-1.7671	-3.7675	1.7516	0.4604	3.4021	0.1316	-0.0361	0.3883	-0.0462	-0.0434	-0.0703	-0.1923	-0.0544	-0.0881	0.116	-0.0688	-0.0015	0.1194	-0.0269	0.1048	33.9465	53.5721	42.4906
30	2.8196	0.2294	3.0369	5.2482	-4.5447	7.6616	0.077	0.4961	0.0626	-0.161	-0.2298	-0.2509	0.0764	0.1907	0.1528	0.0984	-0.0154	0.014	0.0978	-0.0111	0.0897	43.0595	54.9881	26.1143
31	6.4049	3.1734	-3.6259	9.3355	0.5541	5.0686	0.0853	-0.0671	-0.0068	-0.3501	-0.0594	-0.0831	-0.0285	-0.4692	-0.0259	0.1439	0.0269	0.0212	0.0367	0.0158	0.0185	39.4482	61.3001	31.3923
32	0.8893	-0.2314	-2.1376	2.3556	0.4224	5.1458	-0.2517	0.1215	0.3906	0.1391	0.0643	0.0569	0.2745	-0.151	0.1874	0.1401	-0.0041	-0.0236	0.0958	0.0302	0.0961	37.6217	54.5017	35.8221
33	3.9239	-1.7356	0.5226	2.0496	-1.6282	5.1216	0.0664	0.1859	-0.2126	-0.0023	-0.0168	0.091	0.2201	-0.0939	-0.0496	0.0429	-0.0512	0.0192	0.0374	-0.0187	0.1227	10.7334	12.3797	47.1744
34	11.9791	7.3062	5.5678	16.2438	9.4263	11.9702	0.3635	-0.1978	-1.0411	0.7092	-0.3386	-0.3849	0.8587	-0.417	-0.0249	0.0664	-0.0375	0.0347	0.0737	0.0307	0.2182	3.1649	12.011	52.2998
35	8.0699	0.3514	2.0791	3.7144	-0.682	1.6288	0.2026	0.1412	-0.4021	-0.1761	-0.2242	0.2275	0.3241	-0.0969	0.0216	0.0608	-0.0186	0.0315	0.1251	0.01	0.1053	5.3082	10.7083	46.3352
36	3.4937	-1.0822	1.3809	4.1588	-0.9855	1.2794	-0.0682	0.0837	-0.0606	0.3891	-0.0531	-0.3081	-0.113	0.142	0.1213	0.1183	-0.0039	0.0269	0.0575	-0.0089	0.0306	22.0152	13.3916	49.4202
37	8.7677	2.0292	-2.6577	6.0534	3.3772	11.8624	0.1964	0.0161	1.1177	-0.1209	-0.2296	0.2679	-0.5047	-0.9519	0.0332	0.0364	0.0779	0.0584	0.0194	0.016	0.2231	0.7176	28.7553	52.0892
38	16.2656	-5.084	3.371	12.5452	-2.9234	8.1134	0.6599	-0.1602	0.9856	0.0059	-0.3225	0.497	0.2626	0.029	-0.3375	0.0472	-0.0903	0.0316	-0.0802	-0.073	0.193	11.0247	33.0759	53.8086
39	2.3177	2.1549	-0.2609	4.7765	1.7414	1.4489	-0.0539	-0.2047	0.5035	0.4609	-0.0362	-0.457	-0.4248	0.3157	0.0902	0.1243	-0.0416	0.0514	0.0375	0.0044	0.1248	13.6212	24.7673	52.2033
40	11.4631	2.6784	-4.7397	16.1354	-1.8984	12.6885	-0.7447	0.9295	2.1114	-2.1148	0.349	-0.8008	-1.6585	-0.286	0.3958	0.1213	0.0572	0.0391	-0.1576	0.2203	0.4594	10.5737	36.1872	45.7578
41	15.2788	12.9811	-1.0245	21.3714	2.9631	9.6801	0.3236	-0.7448	1.8305	1.5539	0.2412	0.8965	-0.7678	0.6602	-0.5648	0.2943	-0.0016	0.1622	0.1106	-0.296	0.406	0.7588	32.3207	60.126
42	19.2891	-0.3448	-7.6746	1.1332	0.5047	4.1277	-0.2197	0.7369	-0.3366	-0.1677	0.0561	0.077	-0.1495	-0.0582	0.1636	0.1252	-0.0434	0.0097	0.0454	0.0583	0.0789	14.701	20.9123	41.0149
43	40.8715	-26.6636	-6.9223	24.3197	-3.6949	10.9081	0.1948	0.1151	0.0774	-1.4504	-0.374	0.4952	-1.3599	-0.785	0.1792	0.4	-0.1324	0.0593	0.2409	-0.121	0.0646	18.9847	17.6379	28.2842
44	1.0666	-1.6275	-0.2729	4.8239	-0.9872	3.9003	0.0544	0.1101	-0.1078	-0.2338	-0.057	-0.4761	-0.1175	0.1802	0.0026	0.0457	-0.0761	0.0109	0.0723	0.0229	0.1254	24.1361	15.3404	41.9858
45	1.4766	-1.2793	-3.3314	4.0233	2.7339	7.5243	0.1165	0.4998	0.0061	-0.6445	-0.3535	0.1934	-0.2947	-0.9842	0.2369	0.1924	0.0042	-0.0155	0.3526	-0.0867	0.0293	11.4311	7.7347	27.3725
46	10.7852	5.7566	0.4034	15.8443	-0.4005	11.5924	0.2234	-0.199	0.1501	-0.055	-0.5871	-0.2927	0.372	-0.0188	0.3637	0.134	-0.0516	0.0732	0.081	-0.1017	-0.09	16.4453	1.1892	28.395
47	6.7639	2.454	-9.1599	2.7399	3.318	36.2512	-0.2445	0.452	-0.756	0.1971	0.6535	-1.2334	0.2586	0.3188	-0.409	0.0821	-0.0114	0.0762	0.0899	-0.0696	0.2271	23.4051	9.6637	35.0706
48	1.3236	3.4769	-2.5032	16.8615	-4.6764	5.201	0.2062	0.7251	0.0312	0.368	0.0342	0.395	0.1522	-0.9922	-0.2405	0.1383	-0.0126	0.0536	0.3332	-0.1266	0.1096	10.2704	6.751	32.7649
49	1.2933	0.0328	-1.4836	1.2407	-2.1215	6.8942	-0.0664	0.0549	-0.0194	-0.0446	-0.0139	-0.0251	0.4436	0.2008	0.0804	0.0739	-0.0577	-0.0253	0.1067	-0.0088	0.0815	44.1105	48.6915	93.4374
50	10.3069	4.8345	-0.3103	10.1188	1.5355	4.5873	0.1497	-0.0032	0.2422	0.7804	-0.1637	-0.1241	-0.3251	0.1361	0.014	0.0839	-0.0562	-0.0415	0.0988	-0.0042	0.0903	48.0501	47.2959	102.9631
51	7.4027	-2.4086	-0.7537	2.6844	0.6182	0.4017	-0.1161	-0.0364	0.0026	0.0218	0.1717	-0.1441	-0.0902	0.0371	-0.0556	0.0956	-0.032	-0.0045	0.1122	0.0075	0.0374	42.3352	52.9114	98.0686
52	29.1447	4.6759	-1.9365	24.3163	-5.6357	10.188	-0.072	-0.8401	-1.0035	0.0304	-0.1814	0.5828	0.5331	-0.851	0.2535	0.0214	-0.0989	-0.0496	0.1956	-0.0267	0.0015	27.5043	47.1186	92.4161
53	9.6403	0.3003	1.9333	1.9023	0.9112	5.5141	0.1966	0.3799	-0.8706	-0.0538	-0.004	-0.612	0.4234	0.3786	-0.1926	0.1205	-0.0812	-0.0255	0.0241	-0.035	0.1285	44.8748	32.9279	97.4671
54	53.3543	-17.7392	6.2989	10.9211	-8.9207	10.0209	-0.9519	-5.7231	2.2573	1.5039	1.1633	-0.0109	-0.71	-0.3207	-0.2114	0.4241	-0.0293	-0.0234	0.4984	-0.0993	0.2285	39.9401	33.2373	109.0166
55	19.5257	-0.0741	-5.3849	11.7966	2.9975	11.0245	-0.2478	0.1039	-0.3866	-0.3732	0.2439	-0.7524	0.2359	0.2878	0.0039	0.1231	-0.1664	-0.0415	-0.0442	-0.0131	0.1307	36.9069	26.7252	97.8116
56	4.9161	-3.9616	-1.4261	20.0448	5.3512	1.4614	0.0426	-0.0759	-0.2423	0.1929	-0.0998	0.4477	-0.1416	-0.1151	0.0572	0.0705	-0.096	-0.0309	0.1205	0.0097	0.0303	36.6477	37.3194	99.4898
57	11.0352	6.5539	1.7452	6.9757	0.7353	2.4939	-0.0951	-0.4671	-0.6511	0.7348	-0.2168	-0.5057	0.0002	0.5594	0.3119	0.1876	-0.1022	-0.0638	0.07	0.0365	0.2821	38.3494	26.7441	95.9268
58	15.534	-6.4137	8.3819	4.6168	-4.2724	8.3591	0.2266	-0.1197	0.5504	-0.469	-0.2624	-0.5002	0.7065	-0.3837	0.0358	0.1021	-0.1081	0.0664	0.0081	-0.0726	0.0167	40.0814	40.8058	89.9272
59	38.8939	9.571	13.8974	20.9011	1.7751	9.0382	-0.0051	0.6332	-2.3485	-2.0207	0.2081	0.5437	0.9186	0.1951	-0.203	0.1869	0.0242	-0.0771	0.3136	-0.0735	-0.0385	33.314	47.8998	76.0642
60	23.0296	16.8275	13.9342	17.7161	23.349	40.4174	1.0755	3.4002	-2.3174	-0.2393	0.5376	0.1194	1.6654	2.5379	-1.6131	0.7774	0.2622	0.0832	0.5115	-0.0239	0.2444	41.901	41.1975	79.6051
61	0.4407	-0.9324	0.5234	9.404	6.7927	10.2398	0.0319	0.1197	0.1315	0.0053	-0.1985	0.2833	0.418	-0.7326	0.1666	-0.0023	-0.1026	-0.006	0.2078	-0.005	0.1033	28.8669	50.5476	88.9914
62	2.0279	0.9216	-0.2517	2.7151	-0.9804	3.0043	0.1895	0.0315	0.2513	-0.2787	-0.2091	-0.1179	0.047	0.1468	0.0196	0.1924	0.0217	0.0388	0.1065	0.0282	0.032	47.0999	53.1514	78.8807
63	27.1973	3.4569	8.2125	4.4976	3.7689	16.1705	0.2141	-0.7258	1.4153	-0.2103	-0.5047	0.2365	-0.9349	-1.0794	0.2906	0.3407	0.1171	0.1465	-0.1179	0.1217	-0.018	44.1695	61.5964	75.7378
64	2.2644	-0.1742	-2.2863	3.9152	0.4671	2.3344	0.463	-0.1821	0.5916	0.0368	-0.2742	0.2458	-0.291	-0.2295	-0.1887	0.2223	0.0495	0.0449	0.0946	-0.0017	0.0036	41.7555	55.6629	81.7609

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	4 - 15	7 - 18
2	X-RAY DIFFRACTION	2	A	A	16 - 23	19 - 26
3	X-RAY DIFFRACTION	3	A	A	24 - 33	27 - 36
4	X-RAY DIFFRACTION	4	A	A	34 - 40	37 - 43
5	X-RAY DIFFRACTION	5	A	A	41 - 54	44 - 57
6	X-RAY DIFFRACTION	6	A	A	55 - 78	58 - 81
7	X-RAY DIFFRACTION	7	A	A	79 - 96	82 - 99
8	X-RAY DIFFRACTION	8	A	A	97 - 119	100 - 122
9	X-RAY DIFFRACTION	9	A	A	120 - 130	123 - 133
10	X-RAY DIFFRACTION	10	A	A	131 - 146	134 - 149
11	X-RAY DIFFRACTION	11	A	A	147 - 161	150 - 164
12	X-RAY DIFFRACTION	12	A	A	162 - 174	165 - 177
13	X-RAY DIFFRACTION	13	A	A	175 - 191	178 - 194
14	X-RAY DIFFRACTION	14	A	A	192 - 207	195 - 210
15	X-RAY DIFFRACTION	15	A	A	208 - 230	211 - 233
16	X-RAY DIFFRACTION	16	A	A	231 - 240	234 - 243
17	X-RAY DIFFRACTION	17	B	B	2 - 14	5 - 17
18	X-RAY DIFFRACTION	18	B	B	15 - 26	18 - 29
19	X-RAY DIFFRACTION	19	B	B	27 - 40	30 - 43
20	X-RAY DIFFRACTION	20	B	B	41 - 52	44 - 55
21	X-RAY DIFFRACTION	21	B	B	53 - 65	56 - 68
22	X-RAY DIFFRACTION	22	B	B	66 - 89	69 - 92
23	X-RAY DIFFRACTION	23	B	B	90 - 95	93 - 98
24	X-RAY DIFFRACTION	24	B	B	96 - 102	99 - 105
25	X-RAY DIFFRACTION	25	B	B	103 - 131	106 - 134
26	X-RAY DIFFRACTION	26	B	B	132 - 146	135 - 149
27	X-RAY DIFFRACTION	27	B	B	147 - 166	150 - 169
28	X-RAY DIFFRACTION	28	B	B	167 - 187	170 - 190
29	X-RAY DIFFRACTION	29	B	B	188 - 200	191 - 203
30	X-RAY DIFFRACTION	30	B	B	201 - 212	204 - 215
31	X-RAY DIFFRACTION	31	B	B	213 - 230	216 - 233
32	X-RAY DIFFRACTION	32	B	B	231 - 240	234 - 243
33	X-RAY DIFFRACTION	33	C	C	4 - 25	7 - 28
34	X-RAY DIFFRACTION	34	C	C	26 - 37	29 - 40
35	X-RAY DIFFRACTION	35	C	C	38 - 55	41 - 58
36	X-RAY DIFFRACTION	36	C	C	56 - 76	59 - 79
37	X-RAY DIFFRACTION	37	C	C	77 - 90	80 - 93
38	X-RAY DIFFRACTION	38	C	C	91 - 103	94 - 106
39	X-RAY DIFFRACTION	39	C	C	104 - 119	107 - 122
40	X-RAY DIFFRACTION	40	C	C	120 - 131	123 - 134
41	X-RAY DIFFRACTION	41	C	C	132 - 143	135 - 146
42	X-RAY DIFFRACTION	42	C	C	144 - 160	147 - 163
43	X-RAY DIFFRACTION	43	C	C	161 - 169	164 - 172
44	X-RAY DIFFRACTION	44	C	C	170 - 194	173 - 197
45	X-RAY DIFFRACTION	45	C	C	195 - 210	198 - 213
46	X-RAY DIFFRACTION	46	C	C	211 - 228	214 - 231
47	X-RAY DIFFRACTION	47	C	C	229 - 235	232 - 238
48	X-RAY DIFFRACTION	48	C	C	236 - 240	239 - 243
49	X-RAY DIFFRACTION	49	D	D	2 - 24	5 - 27
50	X-RAY DIFFRACTION	50	D	D	25 - 37	28 - 40
51	X-RAY DIFFRACTION	51	D	D	38 - 65	41 - 68
52	X-RAY DIFFRACTION	52	D	D	66 - 71	69 - 74
53	X-RAY DIFFRACTION	53	D	D	72 - 85	75 - 88
54	X-RAY DIFFRACTION	54	D	D	86 - 94	89 - 97
55	X-RAY DIFFRACTION	55	D	D	95 - 103	98 - 106
56	X-RAY DIFFRACTION	56	D	D	104 - 120	107 - 123
57	X-RAY DIFFRACTION	57	D	D	121 - 144	124 - 147
58	X-RAY DIFFRACTION	58	D	D	145 - 158	148 - 161
59	X-RAY DIFFRACTION	59	D	D	159 - 166	162 - 169
60	X-RAY DIFFRACTION	60	D	D	167 - 173	170 - 176
61	X-RAY DIFFRACTION	61	D	D	174 - 192	177 - 195
62	X-RAY DIFFRACTION	62	D	D	193 - 209	196 - 212
63	X-RAY DIFFRACTION	63	D	D	210 - 224	213 - 227
64	X-RAY DIFFRACTION	64	D	D	225 - 240	228 - 243

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