PDB-5loq: Structure of coproheme bound HemQ from Listeria monocytogenes

ID or keywords:

Entry

Database: PDB / ID: 5loq

Title

Structure of coproheme bound HemQ from Listeria monocytogenes

Components

Putative heme-dependent peroxidase lmo2113

Keywords

OXIDOREDUCTASE / HemQ /

heme biosynthesis / coproheme /

heme b / Gram-positive pathogens

Function / homology

Function and homology information

hydrogen peroxide-dependent heme synthase / heme biosynthetic process /

peroxidase activity /

heme binding /

metal ion binding
Similarity search - Function

Biological species

Listeria monocytogenes (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 1.69 Å

Authors

Puehringer, D. / Mlynek, G. / Hofbauer, S. / Djinovic-Carugo, K. / Obinger, C.

Citation

Journal: FEBS J. / Year: 2016
Title: Hydrogen peroxide-mediated conversion of coproheme to heme b by HemQ-lessons from the first crystal structure and kinetic studies.
Authors: Hofbauer, S. / Mlynek, G. / Milazzo, L. / Puhringer, D. / Maresch, D. / Schaffner, I. / Furtmuller, P.G. / Smulevich, G. / Djinovic-Carugo, K. / Obinger, C.

History

Deposition	Aug 9, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 26, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 2, 2016	Group: Database references
Revision 1.2	Dec 14, 2016	Group: Database references
Revision 1.3	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _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_atom_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_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5loq.cif.gz	727.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5loq.ent.gz	619.1 KB	Display	PDB format
PDBx/mmJSON format	5loq.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/lo/5loq ftp://data.pdbj.org/pub/pdb/validation_reports/lo/5loq	HTTPS FTP

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Related structure data

Related structure data	4wwsS S: Starting model for refinement
Similar structure data	5t2k-d 6fxj-d 6vsa-d 6fxq-d 6xuc-d 4wws-d 1t0t-d 3dtz-d Search similar-shape structures by Omokage search (details) 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

Deposited unit

A: Putative heme-dependent peroxidase lmo2113

B: Putative heme-dependent peroxidase lmo2113

C: Putative heme-dependent peroxidase lmo2113

D: Putative heme-dependent peroxidase lmo2113

E: Putative heme-dependent peroxidase lmo2113

hetero molecules

148 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by software

Unit cell

Length a, b, c (Å)	77.687, 129.369, 77.916
Angle α, β, γ (deg.)	90.000, 105.520, 90.000
Int Tables number	4
Space group name H-M	P12₁1

#1: Protein	Putative heme-dependent peroxidase lmo2113 / UPF0447 protein lmo2113 / HemQ Mass: 28751.527 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Listeria monocytogenes (bacteria) / Gene: lmo2113 / Plasmid: pET21(+) / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q8Y5F1, Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases
#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-FEC / 1,3,5,8-TETRAMETHYL-PORPHINE-2,4,6,7-TETRAPROPIONIC ACID FERROUS COMPLEX / FE-COPROPORPHYRIN III Mass: 708.538 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃₆H₃₆FeN₄O₈
#4: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 713 / 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: 53.13 %
Crystal grow	Temperature: 295.15 K / Method: vapor diffusion, sitting drop / pH: 9 / Details: 0.1 M BICINE pH 9.0, 10% w/v PEG 6000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.953721 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jun 25, 2016 Details: Si(111) and Si (311) monochromators, cylindrical grazing incidence mirror bent to approximate to a toroidal curvature
Radiation	Monochromator: liquid nitrogen cooled channel-cut silicon monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.953721 Å / Relative weight: 1
Reflection	Resolution: 1.69→49.004 Å / Num. obs: 162948 / % possible obs: 98 % / Redundancy: 2.9 % / B_iso Wilson estimate: 26.81 Å² / CC_1/2: 0.96 / R_merge(I) obs: 0.1894 / Net I/σ(I): 2.93
Reflection shell	Resolution: 1.69→1.751 Å / Redundancy: 2.9 % / R_merge(I) obs: 1.748 / Mean I/σ(I) obs: 0.39 / CC_1/2: 0.174 / % possible all: 98

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
EDNA		data collection
XDS		data reduction
PHENIX	dev_2443	refinement
PDB_EXTRACT	3.2	data extraction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4wws

4wws

Resolution: 1.69→49.004 Å / SU ML: 0.31 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.8

	R_factor	Num. reflection	% reflection
R_free	0.2146	1976	1.22 %
R_work	0.1836	-	-
obs	0.184	161814	97.93 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å

Displacement parameters

B_iso max: 205.76 Å² / B_iso mean: 42.5406 Å² / B_iso min: 17.17 Å²

Refinement step

Cycle: final / Resolution: 1.69→49.004 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9801	0	498	713	11012
B_iso mean	-	-	75.79	41.48	-
Num. residues	-	-	-	-	1203

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.011	10348
X-RAY DIFFRACTION	f_angle_d	1.121	14049
X-RAY DIFFRACTION	f_chiral_restr	0.059	1428
X-RAY DIFFRACTION	f_plane_restr	0.007	1788
X-RAY DIFFRACTION	f_dihedral_angle_d	14.821	6044

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 14

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Num. reflection all	% reflection obs (%)
1.6901-1.7324	0.4309	130	0.4143	10452	10582	90
1.7324-1.7792	0.3861	139	0.386	11262	11401	97
1.7792-1.8316	0.3758	140	0.359	11280	11420	97
1.8316-1.8907	0.3537	138	0.3151	11373	11511	97
1.8907-1.9583	0.2995	148	0.2719	11488	11636	99
1.9583-2.0367	0.289	139	0.2341	11482	11621	99
2.0367-2.1294	0.2326	141	0.2127	11550	11691	99
2.1294-2.2417	0.1858	145	0.1842	11562	11707	99
2.2417-2.3821	0.212	143	0.1703	11438	11581	98
2.3821-2.566	0.2055	142	0.1668	11612	11754	99
2.566-2.8242	0.2171	142	0.167	11576	11718	99
2.8242-3.2328	0.2137	142	0.1632	11592	11734	99
3.2328-4.0727	0.1851	142	0.1421	11541	11683	98
4.0727-49.0249	0.1623	145	0.1545	11630	11775	98

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	0.6306	0.1752	-0.4651	0.1411	-0.1453	0.3346	0.1163	-0.1379	-0.0346	0.0373	-0.163	-0.0212	0.2969	0.2461	0.0171	0.3263	-0.0282	-0.0091	0.3017	-0.0101	0.2279	-24.4602	8.8013	105.6802
2	0.4914	0.3893	-0.1185	0.4569	0.0313	0.1328	0.0618	-0.3122	-0.0945	-0.1104	0.1645	0.2772	0.3015	-0.9361	0.0005	0.3079	-0.1222	0.0118	0.4442	0.0335	0.3554	-36.1103	-0.3168	103.5132
3	0.6033	0.1346	0.2496	0.236	-0.0737	0.1399	0.2141	-0.484	0.0546	-0.0135	-0.1179	0.3305	0.1552	-0.3275	-0.0532	0.2838	-0.0636	0.0122	0.3528	0.009	0.2596	-27.3433	8.2695	110.6552
4	0.0029	0.0004	-0.017	0.0617	0.0811	0.1787	0.194	-0.3135	-0.0274	-0.189	0.0045	-0.0606	0.368	0.1316	-0	0.3466	-0.0671	-0.0222	0.2945	0.0309	0.2993	-22.269	-1.8329	104.611
5	0.0486	-0.0703	-0.0345	0.0775	0.0267	0.0381	0.0437	-0.3282	-0.1971	0.022	-0.0163	-0.0178	0.0521	-0.125	0.0001	0.2637	-0.0719	-0.0121	0.2674	-0.0311	0.2284	-22.5708	8.8727	102.1791
6	0.3318	0.1022	0.1399	0.3101	0.0386	0.1228	0.1559	-0.5851	0.1914	0.3621	0.0144	0.0563	-0.0758	0.6203	-0.0004	0.5398	-0.0513	0.0667	0.7004	-0.0015	0.3882	-16.7	3.906	132.6629
7	0.1179	0.0387	-0.1083	-0.0018	0.0309	0.177	0.0563	-0.358	0.0098	0.1924	-0.0218	0.0915	0.1445	-0.0775	0	0.2852	-0.0423	0.0254	0.4389	-0.0195	0.2433	-24.1977	14.4989	118.174
8	0.2056	-0.2379	-0.029	0.2421	0.041	0.0265	0.144	0.0712	0.0245	0.0366	0.121	-0.0468	-0.1941	0.5866	-0.0001	0.2987	-0.0534	0.0147	0.4247	-0.036	0.2315	-0.6557	21.7931	122.5603
9	0.0749	-0.0007	0.0787	0.553	0.0282	0.1041	-0.0168	-0.5334	-0.0792	0.5245	-0.0844	0.0177	0.3909	-0.1382	-0.039	0.4329	-0.1072	0.036	0.6079	-0.0541	0.2489	-12.9705	20.9233	132.3008
10	0.4019	0.4331	0.2434	0.5948	0.3976	0.9303	0.0758	-0.435	0.0407	0.1211	-0.0737	0.0397	0.1071	-0.2105	0.095	0.2654	-0.0472	0.0294	0.4509	-0.0447	0.2067	-20.9665	19.4321	120.1067
11	0.2525	0.1177	-0.2121	0.0316	0.0215	0.6765	0.0057	-0.3405	0.0444	0.0579	0.0009	0.0171	-0.0306	-0.2457	-0.0004	0.2195	-0.0305	0.0076	0.4114	-0.0015	0.2435	-25.9334	18.5941	111.7237
12	1.3457	-0.0959	-0.111	0.6311	-0.2998	0.1602	-0.1779	-0.2445	0.0743	0.2058	-0.0932	0.1095	0.3725	-0.1857	0.0064	0.2179	-0.0089	0.0096	0.2944	-0.0496	0.2752	-29.9586	29.3823	95.2121
13	0.5619	-0.4746	-0.0383	0.3889	0.0464	0.0085	0.0199	0.1075	0.014	0.0132	-0.0628	0.0835	0.316	-0.148	0	0.2242	-0.0128	-0.0024	0.3494	-0.0467	0.323	-42.7512	30.2167	89.982
14	0.4435	0.1229	0.3956	0.0426	0.0284	0.4475	0.0088	-0.1194	0.2631	-0.0174	-0.0521	0.0965	-0.042	-0.2356	0	0.2348	0.0236	0.0048	0.2838	-0.047	0.3805	-32.1006	34.7503	98.2005
15	0.085	0.0286	-0.0236	0.1213	0.0654	0.0574	-0.0549	-0.3656	-0.0527	0.0336	-0.1761	0.1485	0.6052	-0.589	-0.0003	0.2935	0.005	0.0133	0.4329	-0.0103	0.3733	-37.2006	23.171	100.9252
16	0.3779	-0.121	-0.1729	0.1529	-0.0094	0.1087	0.0705	-0.267	0.0057	0.0273	-0.0658	0.0681	0.0937	-0.3482	0.0002	0.2456	0.0049	-0.0114	0.3235	-0.0633	0.296	-27.9763	26.1731	95.7679
17	0.0419	-0.0309	-0.0143	0.0777	-0.0503	0.0721	-0.1749	0.0044	-0.4226	0.5048	0.067	0.4594	-0.3178	0.4568	-0.008	0.5476	-0.0028	0.0742	0.5955	-0.2193	0.6362	-35.1744	42.2465	117.3341
18	0.4776	-0.1054	0.6012	0.4728	-0.3727	0.795	0.083	-0.3852	0.2161	0.0665	-0.0726	0.0054	0.0003	-0.0756	-0.0043	0.255	0.0001	0.0105	0.3446	-0.1168	0.3369	-18.7884	38.9195	110.5186
19	-0.0018	0.0449	0.044	0.3892	0.1024	0.8767	-0.0259	-0.1521	0.1967	0.1991	-0.0421	0.0851	-0.047	-0.4605	0.0232	0.3791	0.0327	0.0409	0.445	-0.3369	0.4611	-17.0332	48.9756	118.6607
20	0.6725	-0.1825	0.0398	0.4522	0.4729	0.5714	0.0065	-0.1921	0.1945	0.0657	-0.0336	0.0679	-0.0803	-0.0853	-0.0222	0.2264	0.0324	-0.0041	0.2679	-0.1132	0.3294	-20.7662	43.2517	105.4158
21	0.6363	0.1162	-0.5235	0.9357	0.0099	0.4405	-0.011	-0.0014	0.2073	-0.0491	-0.0106	0.1672	-0.1098	-0.0062	0	0.2148	0.045	0.0078	0.2326	-0.0652	0.3647	-22.7168	39.2826	96.7644
22	0.5681	-0.0165	-0.4459	0.9058	0.3256	0.3672	0.1009	0.0165	-0.0353	0.007	-0.0965	-0.1873	0.2613	0.1391	0.0004	0.33	0.0018	-0.0119	0.2177	0.0255	0.2628	-3.9215	2.0353	96.076
23	0.821	-0.0649	-0.1004	0.4109	-0.5999	0.8695	0.0875	0.0888	-0.5629	0.1165	0.0434	0.2733	0.2289	-0.2005	-0.0177	0.4168	0.0162	-0.0654	0.1584	-0.0277	0.3353	-8.1213	-11.8808	88.8843
24	0.4735	0.2601	0.3706	0.3579	-0.2271	0.9325	-0.0255	-0.0983	-0.1872	0.0833	0.0039	-0.0535	0.1911	0.151	-0	0.3072	0.0279	0.001	0.2189	0.0335	0.2757	-2.8853	-3.1338	98.756
25	1.4749	0.0601	1.186	0.2576	0.1199	0.9911	-0.0475	0.9314	0.0668	-0.1844	0.0278	-0.1233	0.1588	0.4366	0.017	0.3859	0.0121	-0.0023	0.257	0.0062	0.2966	0.8459	-1.3363	86.548
26	0.1974	0.035	-0.1527	0.1899	0.1891	0.2759	-0.0704	0.0427	0.0568	-0.0719	0.0942	0.0047	0.07	0.0225	-0	0.3084	-0.0118	-0.0099	0.1714	-0.0106	0.2392	-6.4239	3.947	92.8518
27	0.6696	0.0017	-0.4094	0.0548	0.2601	1.3865	-0.1545	-0.6056	-0.489	-0.0189	-0.0665	-0.2166	0.1285	0.8442	0.0288	0.5304	0.0853	-0.0452	0.4729	0.1573	0.4116	11.5034	-4.4873	107.3848
28	0.4184	-0.2204	-0.1232	0.1887	0.0402	0.6341	0.2497	-0.5046	-0.0389	0.2015	-0.2842	-0.0707	-0.006	0.1563	0	0.2948	-0.0306	-0.0149	0.3697	0.0032	0.235	6.6185	15.2551	111.1417
29	0.1139	-0.1403	0.1391	0.196	-0.1542	0.1558	0.1885	-0.0347	-0.3378	-0.0713	-0.0606	-0.2424	0.3273	0.4457	0.0001	0.3911	0.0169	-0.0682	0.7202	0.0404	0.4381	13.8741	8.8874	120.5486
30	0.3565	-0.1895	0.081	0.5874	0.2724	1.1916	0.0786	-0.3404	-0.0323	0.1199	-0.1225	-0.0493	0.0575	0.1873	-0	0.2669	0.0058	-0.0254	0.3104	0.0355	0.2136	0.7685	6.1082	112.7063
31	0.03	0.012	0.053	0.0399	0.0432	0.0899	0.1699	0.0316	-0.449	0.2406	0.1224	0.2848	0.571	-0.3834	0.0001	0.5185	0.0061	-0.0304	0.3157	0.1056	0.4584	-16.2816	-10.0206	98.2588
32	1.1757	0.1597	-0.036	0.2969	0.0587	0.9958	-0.0197	0.0772	0.0403	-0.0457	0.0553	-0.0371	0.0077	0.1396	-0	0.2618	0.0053	0.0087	0.2415	-0.0076	0.2126	4.5881	15.9482	76.3839
33	0.0781	0.0695	-0.0496	0.093	-0.1109	0.157	-0.1174	0.3108	0.4178	-0.214	0.0431	0.4043	-0.2068	-0.0865	-0.0002	0.2943	0.0237	-0.007	0.2958	-0.0015	0.276	0.3126	24.0032	71.7875
34	0.1398	-0.1679	-0.2102	0.4109	0.0824	0.3952	0.008	-0.1673	-0.0746	0.0396	-0.0413	-0.0182	-0.0579	0.0293	0	0.2162	-0.0072	-0.0079	0.2228	-0.0051	0.2144	-1.8698	18.1027	80.7499
35	0.3883	-0.1387	0.1643	0.3259	-0.1164	0.1021	-0.0534	-0.2964	0.7347	0.0867	-0.015	-0.2739	-0.3263	0.5046	0.0001	0.4122	-0.0437	-0.0001	0.6544	0.0228	0.514	25.9901	32.6044	82.8399
36	0.9566	-0.1436	-0.0035	0.0421	-0.0473	0.0493	-0.0424	-0.1167	0.0723	-0.0387	0.0406	-0.0323	0.0645	0.1545	0.0001	0.2605	0.0095	0.0054	0.298	-0.0206	0.2633	13.1323	25.3383	94.4263
37	0.425	0.0017	0.2655	0.1524	0.0256	0.1574	-0.1047	0.0411	0.2489	-0.1338	0.2116	-0.403	-0.074	0.352	-0.0001	0.2929	-0.0069	0.0138	0.4918	-0.0395	0.4278	24.6325	27.7824	99.5127
38	0.4945	0.1602	0.3129	0.165	0.2901	0.663	0.0258	0.0782	0.2175	-0.0368	0.0207	-0.2549	0.0041	0.1752	-0	0.2238	0.0155	0.0114	0.2722	-0.0018	0.2575	13.6756	21.7861	89.3847
39	0.4303	-0.1147	0.2055	0.2843	0.3357	0.5279	0.0872	-0.2145	0.0838	-0.0595	0.0015	-0.1363	-0.0398	0.1679	0.0001	0.2527	0.0075	-0.0035	0.345	-0.0036	0.2596	15.4826	18.7909	101.2792
40	0.5367	-0.0765	0.1398	0.193	0.1152	0.1675	0.0426	0.2335	-0.1571	0.2403	0.2726	-0.2223	0.3473	0.4918	0.0028	0.2619	0.0351	0.0295	0.2686	-0.0179	0.2456	5.4124	5.1003	79.9634
41	0.7146	-0.3063	0.1093	0.4655	-0.2645	0.1416	0.0457	0.0034	0.2125	-0.2502	-0.0197	-0.1579	-0.3187	-0.1147	0.0242	0.2503	0.0123	-0.0132	0.1745	-0.0009	0.2596	-13.5004	33.9256	79.7591
42	0.1615	0.2519	0.1683	0.572	0.0314	0.4375	-0.0774	0.3407	0.3523	-0.6837	-0.0045	0.1293	-0.1444	0.0997	0.0066	0.3827	-0.008	-0.0821	0.2671	0.0678	0.2921	-18.832	37.0959	67.3613
43	0.3287	0.2318	0.3427	0.1952	0.2144	0.418	0.0111	0.0433	0.3894	-0.4682	-0.0574	-0.0344	-0.1577	-0.0224	0.003	0.2507	0.0155	-0.0356	0.1721	0.0321	0.3413	-10.5122	39.5959	78.7242
44	0.0539	0.0125	-0.0535	0.1712	-0.0594	0.0533	0.0236	0.1635	0.068	0.0474	-0.206	0.4055	0.0692	-0.4557	0.0003	0.2745	0.0414	-0.0122	0.2874	0.0138	0.3461	-23.2259	38.9869	80.473
45	1.1312	-0.3902	-0.5198	0.1817	-0.0215	0.8066	0.1046	0.0015	0.4641	0.0676	-0.0653	-0.0436	-0.2475	0.0147	0.0059	0.2815	0.008	-0.0322	0.1803	0.0159	0.4087	-9.7871	46.3867	84.1895
46	0.4164	0.2355	0.1548	0.1276	0.0905	0.099	0.036	-0.2594	0.1196	-0.0078	0.0375	0.0021	-0.0227	0.1972	-0	0.2547	-0.0028	-0.0043	0.307	-0.062	0.3343	-1.102	42.0805	100.7287
47	0.1231	0.0816	0.0724	0.2791	-0.1673	0.2446	0.0004	-0.3819	0.3486	-0.2201	0.0123	0.1363	-0.5333	0.1571	-0.0001	0.4514	-0.0571	-0.0344	0.3963	-0.069	0.637	6.1735	53.0478	98.5076
48	0.5993	-0.1565	0.3145	0.3025	0.0035	0.2257	0.0116	-0.1357	0.3099	-0.0238	0.0015	0.0699	-0.1161	0.043	-0	0.2732	-0.0233	0.0045	0.1748	-0.0167	0.3458	-3.2332	44.1155	88.6527
49	0.4087	0.1274	0.3096	0.1442	0.0497	0.2143	0.0458	0.012	0.4171	-0.0565	0.0575	-0.081	-0.1914	0.1478	0.0001	0.2727	-0.0209	-0.0018	0.2497	-0.0352	0.3813	7.3462	40.7442	94.153
50	0.3914	-0.2609	-0.0706	0.3771	0.1737	0.3189	-0.093	0.1132	0.1932	-0.0279	-0.0272	-0.1124	-0.1721	0.4847	-0.0223	0.2945	0.0239	0.0271	0.2414	0.0463	0.2639	-5.2307	32.5739	71.3947

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 4 through 29 )	A	4 - 29
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 30 through 52 )	A	30 - 52
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 53 through 78 )	A	53 - 78
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 79 through 92 )	A	79 - 92
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 93 through 107 )	A	93 - 107
6	X-RAY DIFFRACTION	6	chain 'A' and (resid 108 through 134 )	A	108 - 134
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 135 through 151 )	A	135 - 151
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 152 through 163 )	A	152 - 163
9	X-RAY DIFFRACTION	9	chain 'A' and (resid 164 through 181 )	A	164 - 181
10	X-RAY DIFFRACTION	10	chain 'A' and (resid 182 through 221 )	A	182 - 221
11	X-RAY DIFFRACTION	11	chain 'A' and (resid 222 through 251 )	A	222 - 251
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 6 through 29 )	B	6 - 29
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 30 through 52 )	B	30 - 52
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 53 through 78 )	B	53 - 78
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 79 through 92 )	B	79 - 92
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 93 through 107 )	B	93 - 107
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 108 through 134 )	B	108 - 134
18	X-RAY DIFFRACTION	18	chain 'B' and (resid 135 through 163 )	B	135 - 163
19	X-RAY DIFFRACTION	19	chain 'B' and (resid 164 through 181 )	B	164 - 181
20	X-RAY DIFFRACTION	20	chain 'B' and (resid 182 through 221 )	B	182 - 221
21	X-RAY DIFFRACTION	21	chain 'B' and (resid 222 through 251 )	B	222 - 251
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 3 through 29 )	C	3 - 29
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 30 through 52 )	C	30 - 52
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 53 through 78 )	C	53 - 78
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 79 through 92 )	C	79 - 92
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 93 through 107 )	C	93 - 107
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 108 through 142 )	C	108 - 142
28	X-RAY DIFFRACTION	28	chain 'C' and (resid 143 through 163 )	C	143 - 163
29	X-RAY DIFFRACTION	29	chain 'C' and (resid 164 through 180 )	C	164 - 180
30	X-RAY DIFFRACTION	30	chain 'C' and (resid 181 through 239 )	C	181 - 239
31	X-RAY DIFFRACTION	31	chain 'C' and (resid 240 through 251 )	C	240 - 251
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 2 through 78 )	D	2 - 78
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 79 through 92 )	D	79 - 92
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 93 through 107 )	D	93 - 107
35	X-RAY DIFFRACTION	35	chain 'D' and (resid 108 through 134 )	D	108 - 134
36	X-RAY DIFFRACTION	36	chain 'D' and (resid 135 through 163 )	D	135 - 163
37	X-RAY DIFFRACTION	37	chain 'D' and (resid 164 through 181 )	D	164 - 181
38	X-RAY DIFFRACTION	38	chain 'D' and (resid 182 through 208 )	D	182 - 208
39	X-RAY DIFFRACTION	39	chain 'D' and (resid 209 through 233 )	D	209 - 233
40	X-RAY DIFFRACTION	40	chain 'D' and (resid 234 through 251 )	D	234 - 251
41	X-RAY DIFFRACTION	41	chain 'E' and (resid 6 through 29 )	E	6 - 29
42	X-RAY DIFFRACTION	42	chain 'E' and (resid 30 through 52 )	E	30 - 52
43	X-RAY DIFFRACTION	43	chain 'E' and (resid 53 through 78 )	E	53 - 78
44	X-RAY DIFFRACTION	44	chain 'E' and (resid 79 through 92 )	E	79 - 92
45	X-RAY DIFFRACTION	45	chain 'E' and (resid 93 through 142 )	E	93 - 142
46	X-RAY DIFFRACTION	46	chain 'E' and (resid 143 through 163 )	E	143 - 163
47	X-RAY DIFFRACTION	47	chain 'E' and (resid 164 through 181 )	E	164 - 181
48	X-RAY DIFFRACTION	48	chain 'E' and (resid 182 through 208 )	E	182 - 208
49	X-RAY DIFFRACTION	49	chain 'E' and (resid 209 through 233 )	E	209 - 233
50	X-RAY DIFFRACTION	50	chain 'E' and (resid 234 through 251 )	E	234 - 251

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