PDB-3edc: Crystal Structure of a 1.6-hexanediol Bound Tetrameric Form of Es...

ID or keywords:

Entry

Database: PDB / ID: 3edc

Title

Crystal Structure of a 1.6-hexanediol Bound Tetrameric Form of Escherichia coli Lac-repressor Refined to 2.1 Resolution

Components

Lactose operon repressor

Keywords

TRANSCRIPTION / Lac-repressor /

allosteric /

tetramer / DNA-binding /

Repressor /

Transcription regulation

Function / homology

Function and homology information

DNA-binding transcription repressor activity / cis-regulatory region sequence-specific DNA binding / transcription cis-regulatory region binding / DNA-binding transcription factor activity / negative regulation of DNA-templated transcription / regulation of DNA-templated transcription / identical protein binding /

cytosol
Similarity search - Function

Biological species

Escherichia coli K12 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Stenberg, K.A.E.

Citation

Journal: Proteins / Year: 2009
Title: Crystal structure of a 1.6-hexanediol bound tetrameric form of Escherichia coli lac-repressor refined to 2.1 A resolution
Authors: Stenberg, K.A.E. / Vihinen, M.

History

Deposition	Sep 3, 2008	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Nov 25, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Nov 1, 2023	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 / diffrn_source / pdbx_initial_refinement_model / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _diffrn_source.pdbx_synchrotron_site / _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	3edc.cif.gz	247.5 KB	Display	PDBx/mmCIF format
PDB format	pdb3edc.ent.gz	201.8 KB	Display	PDB format
PDBx/mmJSON format	3edc.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/ed/3edc ftp://data.pdbj.org/pub/pdb/validation_reports/ed/3edc	HTTPS FTP

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Related structure data

Related structure data	1lbhS S: Starting model for refinement
Similar structure data	4f1n-2 4cyd-d 1na6-d 6iv9-d 9013 4q1t-d 3e2e-d 1r4n-1 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
Related items in Molecule of the Month	#39 - Mar 2003 lac Repressor similarity (8) #112 - Apr 2009 Oct and Sox Transcription Factors similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

Deposited unit

A: Lactose operon repressor

B: Lactose operon repressor

C: Lactose operon repressor

D: Lactose operon repressor

hetero molecules

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

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	164.150, 72.434, 130.566
Angle α, β, γ (deg.)	90.00, 113.96, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Lactose operon repressor Mass: 38627.023 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli K12 (bacteria) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: P03023
#2: Chemical	ChemComp-HEZ / HEXANE-1,6-DIOL / 1,6-Hexanediol Mass: 118.174 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₆H₁₄O₂
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 553 / 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: 2.3 Å³/Da / Density % sol: 46.42 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: microseeded, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X11 / Wavelength: 0.93 Å
Detector	Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jan 1, 2001
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.93 Å / Relative weight: 1
Reflection	Resolution: 2.1→119.4 Å / Num. obs: 81956 / % possible obs: 100 % / Redundancy: 5.9 %

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASES		phasing
REFMAC	5.2.0005	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1LBH

1lbh

Resolution: 2.1→60.06 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.946 / SU B: 8.57 / SU ML: 0.115 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.164 / ESU R Free: 0.151 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20129	4107	5 %	RANDOM
R_work	0.15639	-	-	-
obs	0.15868	77812	99.95 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 24.938 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.72 Å²	0 Å²	-1.46 Å²
2-	-	1.39 Å²	0 Å²
3-	-	-	-1.85 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→60.06 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8964	0	32	553	9549

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.022	9108
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	8648
X-RAY DIFFRACTION	r_angle_refined_deg	1.504	1.974	12364
X-RAY DIFFRACTION	r_angle_other_deg	0.849	3	20064
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.691	5	1196
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.353	24.725	364
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.027	15	1564
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.679	15	64
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	1504
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	10148
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1636
X-RAY DIFFRACTION	r_nbd_refined	0.219	0.2	1989
X-RAY DIFFRACTION	r_nbd_other	0.195	0.2	9008
X-RAY DIFFRACTION	r_nbtor_refined	0.17	0.2	4544
X-RAY DIFFRACTION	r_nbtor_other	0.086	0.2	5334
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.179	0.2	565
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	0.227	0.2	22
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.336	0.2	68
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.228	0.2	25
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	2.049	3	7605
X-RAY DIFFRACTION	r_mcbond_other	0.464	3	2440
X-RAY DIFFRACTION	r_mcangle_it	2.638	5	9584
X-RAY DIFFRACTION	r_scbond_it	4.824	7	3416
X-RAY DIFFRACTION	r_scangle_it	6.552	10	2780
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.1→2.154 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.266	304	-
R_work	0.193	5613	-
obs	-	-	99.46 %

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	13.0199	-0.8917	11.113	5.3097	-4.1302	37.6553	0.4898	-1.06	-0.4035	0.5329	-0.0512	-0.4887	1.423	1.0265	-0.4386	0.2143	-0.0103	-0.0509	0.1654	0.0085	0.2299	50.4719	1.5167	20.7224
2	1.8082	0.7933	1.8438	0.7458	-0.1486	4.1851	0.1855	0.0549	0.0692	-0.1866	-0.0577	-0.278	-0.1616	0.3626	-0.1278	0.0274	0.0198	0.0443	0.0238	0.0158	0.1131	37.8521	7.4298	13.6996
3	4.6664	1.2794	-3.9582	2.1072	-2.5623	13.6868	0.2239	-0.5549	-0.1025	0.4304	-0.1131	-0.2297	-0.3662	0.0018	-0.1108	0.0519	-0.0154	-0.0293	-0.0138	0.034	0.0665	45.3679	3.2854	23.3517
4	0.1098	-0.3302	1.232	4.8898	0.4847	18.331	0.1568	0.0804	-0.0464	-0.178	0.0644	-0.1484	-0.2758	0.6539	-0.2212	0.0134	-0.0635	0.0746	0.0176	-0.0671	0.1251	53.1678	3.9501	6.3814
5	25.3195	3.9822	5.509	8.1117	0.9897	6.8353	-0.0628	-0.9481	-0.2203	0.3067	0.1789	-0.889	0.0403	0.677	-0.1161	-0.0377	0.0316	-0.0309	0.0733	-0.0366	0.1372	54.5475	0.0926	17.9252
6	4.1183	0.0941	0.4839	4.879	1.4736	7.926	0.0943	0.0817	-0.3653	0.0824	-0.0342	-0.1491	0.3343	0.3986	-0.0601	-0.007	0.019	0.0268	-0.0183	0.0189	0.1295	50.2354	-5.0512	5.8511
7	12.354	1.5309	4.1067	4.8451	1.1111	3.7758	0.2435	0.0041	-0.6927	0.1951	-0.0345	-0.4575	0.1623	-0.2322	-0.209	-0.0125	0.0072	0.0162	-0.0742	0.03	0.1268	44.5191	-8.0093	9.7299
8	4.7037	0.3313	0.7897	0.1461	-0.215	0.7295	0.1008	0.0506	-0.6039	0.1569	-0.0173	-0.0194	0.1373	0.0125	-0.0835	-0.0431	0.0112	0.0066	-0.0738	-0.0159	0.0965	30.2099	-8.9965	8.0092
9	0.9379	0.1324	-0.1623	0.785	0.0861	1.8721	0.1118	0.1243	-0.3166	-0.0336	-0.0997	-0.0068	0.1106	0.0394	-0.0121	-0.0582	0.0153	0.0286	-0.0377	-0.0459	0.0252	25.1551	-3.6845	-1.3022
10	16.0961	-1.6232	-0.2009	6.2865	-2.4639	25.8714	0.1181	-0.2876	-0.9273	-0.039	-0.2051	0.6791	0.7667	-0.4522	0.087	-0.0349	0.0003	0.0142	-0.0014	-0.099	0.2073	18.2591	-12.9054	-4.4015
11	4.9918	1.9584	2.5292	11.1605	2.4796	1.4944	-0.093	1.0183	-0.4856	-0.6024	0.1701	-0.1187	-0.3417	0.0423	-0.0771	-0.0151	0.0104	0.0742	0.1045	-0.0407	-0.0283	22.6321	-0.6677	-9.127
12	4.2611	1.9637	2.2454	3.7126	0.0591	2.4887	-0.1783	0.471	0.3937	-0.4144	-0.003	0.0955	-0.2315	0.1506	0.1813	-0.048	0.0114	0.0434	0.0075	-0.0036	-0.0627	26.2103	11.0111	-5.0769
13	1.8533	0.2878	0.3237	1.2876	0.7923	1.478	-0.0185	0.0014	-0.0438	-0.009	-0.1108	0.1288	-0.0561	-0.0531	0.1293	-0.0845	0.0054	0.0332	-0.0647	-0.0143	-0.0427	20.1155	7.7573	4.8063
14	12.243	-7.3261	3.6514	6.8707	-2.9429	3.9504	-0.1632	-0.7262	-0.1661	0.3124	0.1148	-0.3291	0.1191	0.0564	0.0485	0.0549	-0.0058	-0.0004	0.015	0.059	0.0703	39.5631	-5.0979	20.7019
15	2.3806	-0.236	-0.8387	1.5605	0.551	0.5322	-0.041	-0.3401	-0.5468	0.3594	0.0564	0.009	0.2378	-0.0833	-0.0154	0.0583	-0.0045	-0.0039	-0.0277	0.0381	0.0524	29.4834	-6.4322	14.1471
16	2.3792	-5.7043	-6.3122	13.6766	15.1342	16.7471	0.0898	0.5532	-0.1126	-0.3531	-0.3624	0.1597	-0.1395	0.4862	0.2726	0.2926	0.1391	0.0083	0.4965	-0.0733	0.3368	1.3349	7.3188	6.8191
17	18.9881	1.6348	0.5003	14.9011	9.5363	9.0667	-0.0037	0.6028	-0.2386	-0.8781	0.1141	0.6507	0.2361	0.9795	-0.1104	0.1393	0.0083	0.0105	0.298	0.0148	0.2065	1.5295	18.0208	13.1
18	22.819	-13.9393	-11.3976	31.9025	-4.0131	21.0979	-0.3853	-0.7653	2.8244	1.4449	1.0496	-0.9688	-1.817	0.7137	-0.6644	0.1984	0.0171	0.0037	0.1242	-0.1639	0.4676	-0.4498	29.5439	19.9849
19	14.2291	-0.4746	0.7812	4.4352	0.0777	7.9091	0.7028	-0.1765	0.4526	0.2751	-0.1112	-0.217	-0.1437	-0.0943	-0.5916	0.0479	-0.0154	-0.0712	-0.0766	0.0061	0.1051	50.3933	15.0589	17.7882
20	10.865	1.3563	-3.4903	1.596	-0.6661	3.6662	-0.0613	-0.217	-0.4413	0.013	-0.1146	-0.1656	-0.001	-0.0643	0.1759	-0.0646	-0.0377	0.023	-0.0691	0.012	0.0358	43.5475	17.0653	11.8229
21	5.7033	1.0983	-6.9896	6.0275	-5.3086	13.071	-0.1392	-0.2301	-0.0622	-0.0301	0.0731	-0.082	0.5999	0.1143	0.0661	0.0269	-0.0323	-0.0383	0.0114	-0.0064	0.0772	51.7811	14.1477	14.2791
22	44.2415	4.2209	23.9912	16.0525	7.2777	30.9619	-0.1881	-0.5737	-0.5474	0.4529	0.008	1.2207	1.3709	-0.8392	0.1801	0.2939	-0.1413	0.1229	0.3009	0.0869	0.1774	41.526	14.5093	31.7686
23	4.584	-1.1863	-2.6673	3.8224	3.1682	7.026	-0.3826	-0.2813	0.0151	0.6579	0.3428	-0.3937	0.7046	0.4322	0.0398	0.1423	0.016	-0.0549	0.0912	-0.001	0.077	51.7002	16.501	25.6385
24	3.4769	-0.8752	-2.3232	2.9594	0.9212	6.2393	-0.0967	-0.6476	0.3614	0.4189	0.1157	-0.2843	-0.1867	0.2773	-0.019	0.0519	-0.0896	-0.0493	0.0814	-0.0993	0.0945	50.0611	27.1154	27.0208
25	11.123	-0.8772	2.6623	0.5883	0.0394	2.162	0.0571	0.0199	0.9987	-0.0194	-0.1449	-0.0208	-0.3052	0.1111	0.0877	0.0612	-0.0126	0.017	-0.0358	-0.0496	0.1765	29.6754	36.7295	15.2524
26	2.8778	1.333	0.4892	0.655	0.4342	1.231	-0.0027	-0.4376	0.5023	0.1964	-0.0807	0.1424	-0.2887	0.0068	0.0834	0.0605	-0.0024	0.0443	0.0343	-0.1045	0.1082	26.7181	32.7739	23.7461
27	7.8444	6.5119	-1.9014	26.9254	-7.2497	7.1384	-0.2598	-0.3202	0.8645	0.6578	0.2048	-0.1609	-0.7141	-0.492	0.0551	0.0902	0.0758	0.0071	0.0672	-0.246	0.1726	20.3567	39.3213	24.3132
28	1.3856	0.5635	-0.9999	2.0173	-0.6656	0.759	0.0543	-0.4533	0.0014	0.1598	-0.0421	0.2358	-0.1678	-0.0573	-0.0122	0.0037	-0.0136	0.0239	0.0856	-0.0079	0.0262	24.0992	18.8555	23.7952
29	11.3885	-1.7973	-4.1677	8.0025	1.8043	11.5695	-0.1393	-0.5269	-0.097	0.2079	0.0661	0.2507	0.474	-0.9319	0.0732	-0.0629	-0.0008	0.0384	0.1558	-0.0452	-0.0217	14.391	20.3352	24.6524
30	1.68	-0.2404	-0.2164	1.1033	-0.1874	0.9429	-0.0394	-0.1587	0.1638	0.0535	0.0139	0.1275	-0.1077	-0.1232	0.0254	-0.0472	0.006	0.0282	-0.044	-0.0291	0.0101	20.1102	23.4767	13.826
31	8.9617	-1.328	0.7466	1.0241	-0.5597	1.5293	0.3192	-0.0863	0.3279	-0.016	-0.2164	-0.1908	-0.004	0.0811	-0.1029	-0.0084	-0.0351	0.0271	-0.0313	-0.0071	0.1051	46.566	26.2221	11.3352
32	7.2837	-4.1197	0.3	5.1118	0.1842	3.2007	-0.2818	0.608	0.5496	0.1871	0.1575	-0.6819	-0.5514	0.9155	0.1243	0.054	-0.1524	-0.0026	0.211	-0.0315	0.2953	53.8969	32.3897	17.0919
33	4.9961	-0.1358	0.1592	1.8388	-0.3383	0.3002	0.0151	-0.1706	0.5595	-0.0905	0.0427	0.0759	-0.1749	-0.0548	-0.0578	0.0277	-0.0028	0.0375	-0.0149	0.0223	0.1004	21.7741	31.3977	7.5388
34	30.877	17.4029	-2.5224	16.2444	-2.2952	11.1757	-0.0485	0.1346	2.2612	-0.6809	-0.1905	0.4093	-1.0513	-0.0533	0.239	0.1634	0.1286	-0.0523	0.0354	0.0302	0.4419	-5.0825	30.3185	11.4498
35	8.9026	1.8511	2.0478	24.7488	4.2831	2.3592	-0.277	-0.1104	0.1823	-0.1512	0.5273	-0.2409	0.1639	-0.2364	-0.2504	-0.0201	0.0052	-0.02	0.1131	-0.016	0.0008	-9.1274	14.9317	10.275
36	16.0248	-8.1426	29.1275	7.5742	-12.705	54.2209	1.3536	1.9782	0.0159	-1.3168	1.136	0.3772	4.0231	1.3218	-2.4896	0.3848	0.0213	-0.1977	0.2242	0.0087	0.251	-7.7295	1.9912	8.8993
37	10.0642	2.6626	9.3377	2.6739	1.143	13.5516	-0.0522	-0.9478	0.3058	0.305	-0.3492	-0.4253	0.3508	0.4281	0.4014	0.0879	-0.0539	-0.0562	0.2461	0.0272	0.1066	35.2659	15.8301	58.0026
38	3.4625	0.5709	3.615	2.225	0.5228	5.6126	-0.0443	0.2095	0.023	0.0619	-0.1509	-0.0328	-0.2188	0.0664	0.1951	0.1085	-0.0185	-0.0104	0.0622	0.0274	0.0012	24.3452	15.0357	52.9765
39	3.1123	-1.2672	0.0331	2.6142	-2.4009	11.2113	0.1554	-0.5226	0.0991	0.2194	0.0507	-0.2563	-0.2472	0.3141	-0.2062	0.1546	-0.1143	-0.0598	0.1121	0.0081	0.0557	31.3734	17.3428	60.8852
40	9.4612	0.2594	-5.0077	13.2739	10.048	12.1276	-0.0568	1.2634	0.0331	-0.8417	-0.1612	-0.0146	-0.7277	-0.1912	0.218	0.2385	-0.0384	0.0894	0.2226	0.0489	0.0865	37.5342	14.7385	41.5033
41	19.5646	6.8869	5.9627	15.9728	-2.7299	10.661	-0.3088	-0.2467	0.676	0.3229	0.145	-0.8626	-0.3331	0.7726	0.1638	0.0159	-0.0273	0.0081	0.1736	-0.0143	0.1725	41.6884	16.7004	54.7087
42	2.4435	1.3	0.087	4.3224	1.282	4.9831	0.1577	0.2102	-0.3045	-0.1752	-0.0741	-0.595	0.2053	0.631	-0.0835	0.1275	0.0495	0.0152	0.1759	0.0758	0.1553	37.9899	4.5161	47.8295
43	10.1541	2.4359	4.8009	1.599	1.3056	2.5417	0.3575	-0.0795	-0.471	0.1463	-0.1161	-0.0272	0.4262	-0.0455	-0.2415	0.2219	-0.0184	-0.0359	0.0658	0.071	0.0379	19.1356	-4.6839	45.9919
44	26.0025	12.8945	-5.1157	8.2102	-5.2543	5.0731	0.1632	0.2094	-1.0661	-0.6384	0.1044	-0.4018	0.6211	-0.1834	-0.2676	0.3213	0.0214	-0.0633	0.102	-0.0562	0.1009	9.1009	-5.6174	32.1139
45	2.2749	-0.027	0.7009	2.09	-0.1334	1.8365	0.1028	0.1654	-0.3113	0.0076	0.0226	-0.1441	0.3735	0.3582	-0.1254	0.2163	0.0509	-0.0114	0.0546	-0.0028	0.0328	22.6934	-2.272	37.2475
46	0.278	1.8454	-1.6971	32.1964	-30.5243	39.8209	0.0103	0.5092	-0.6517	-0.2663	-0.1718	-0.4578	1.1547	0.3447	0.1615	0.3408	-0.0096	-0.0489	0.0297	-0.086	0.2642	14.158	-11.8121	32.8788
47	6.6495	1.5224	2.8924	1.6802	3.3906	6.8484	0.2273	0.2618	-0.1983	0.255	0.01	-0.4788	0.0968	0.5084	-0.2372	0.1957	0.0517	0.0299	0.1307	0.0298	0.0305	19.497	7.5297	32.0891
48	1.2321	-0.2119	0.7917	1.1227	0.6238	4.0439	0.1124	-0.0309	-0.1529	-0.0578	-0.121	0.1503	0.0774	-0.204	0.0086	0.0912	-0.0126	-0.0074	0.029	0	-0.0219	9.151	7.3342	35.6272
49	7.2797	2.4064	3.5126	6.0378	2.7179	9.2999	0.2948	-0.297	0.1368	0.1751	-0.2887	-0.1701	0.2579	-0.3227	-0.0062	0.1734	-0.0237	0.0052	0.1154	0.0607	0.0206	21.1643	6.7625	56.1407
50	5.202	-1.8317	-4.2446	5.0188	-1.4354	5.4261	0.5129	-0.1364	0.3292	-0.0201	-0.6557	-0.6838	0.18	0.4528	0.1428	0.2187	-0.0848	-0.0651	0.2281	0.1333	0.1455	35.0352	5.3313	63.1813
51	3.8053	-0.7922	0.5167	1.8439	-1.2515	2.1493	0.3411	-0.4027	-0.4934	-0.175	0.0214	0.1052	0.5905	-0.4679	-0.3625	0.2673	-0.0313	-0.0143	0.0782	0.0281	0.055	11.9662	-0.9475	45.3574
52	4.8473	-5.0758	1.5892	29.5303	-0.0791	4.3996	-0.1076	-0.6821	-0.0034	0.117	0.348	1.02	0.2147	-0.9667	-0.2404	-0.0737	0.0213	0.0153	0.173	-0.0354	0.0443	-11.4432	14.5258	18.5575
53	98.6788	-47.196	12.0997	127.5347	-15.2067	7.9284	-2.3083	0.8139	2.5156	1.3708	1.5864	4.2149	-1.2223	-2.4497	0.7219	0.3951	0.1653	-0.0299	0.3371	-0.0818	0.2554	-14.5297	30.9374	19.4123
54	36.8899	7.9358	-7.1669	7.7165	-3.6646	18.4641	-0.2424	0.9038	-0.4654	-0.1372	-0.0689	-0.724	-0.1137	0.4058	0.3113	0.1803	-0.061	0.0014	0.0247	-0.0476	0.0656	34.6143	28.586	50.406
55	13.3004	5.0178	-3.3125	5.2936	-1.2642	3.6926	0.3719	-0.3181	-0.4551	-0.1194	-0.348	-0.2408	0.0167	0.255	-0.024	0.1608	0.003	0.0081	0.0247	0.0136	-0.0382	28.3865	25.5979	43.8921
56	9.0142	-3.0556	-4.9384	7.5556	2.7634	10.5834	-0.6424	-0.6516	-0.2902	0.789	0.1896	0.3377	0.4399	-0.1327	0.4527	0.268	0.0057	-0.0038	0.1801	0.0005	0.0164	26.5543	27.4962	60.0331
57	19.8897	-8.2408	-4.7645	18.8717	-8.8737	22.1143	-0.6958	-1.577	-0.0245	1.7305	0.6602	-1.8319	0.255	1.6201	0.0355	0.3631	-0.0457	-0.1696	0.3488	-0.1658	0.1745	38.3523	29.8845	58.3091
58	4.3895	0.2047	-0.7227	4.5387	0.4706	5.2207	-0.0229	-0.5674	0.4896	0.064	0.1601	-0.2085	-0.398	0.1829	-0.1372	0.1833	-0.0613	0.0153	0.1136	-0.1142	0.0704	26.4633	39.1441	55.2931
59	12.2639	-0.161	2.8815	0.0763	0.528	4.9943	0.2525	0.4925	0.3941	-0.4982	-0.2062	-0.1423	-0.5577	0.0371	-0.0463	0.2803	0.0904	-0.0033	0.0591	-0.0282	0.0331	9.2114	39.7132	41.2417
60	1.4776	0.1604	0.1422	1.9256	0.9031	2.8874	0.1015	-0.0339	0.1658	-0.225	-0.23	0.1486	-0.2393	-0.2995	0.1285	0.1749	0.1073	-0.0485	0.1214	-0.0673	0.0435	3.0442	36.3064	47.7468
61	1.0328	-1.535	1.2027	33.3924	-18.8459	19.2798	0.0608	0.1762	0.2999	-0.5286	-0.5749	-0.2192	-0.139	0.0783	0.5141	0.1442	0.1862	-0.0909	0.2703	-0.1418	0.1087	-4.3572	40.7617	47.3231
62	0.3794	-1.3668	0.207	5.2576	-0.1955	1.0216	-0.0145	-0.7425	-0.158	0.4492	-0.2254	0.3461	0.0496	-0.4261	0.2399	0.1354	-0.0049	0.0268	0.1982	-0.0728	0.0144	5.2691	23.2093	53.3042
63	24.2387	2.6413	5.7922	0.642	1.7848	5.1417	0.0446	-0.9102	-0.2296	0.2652	-0.122	0.82	0.5075	-0.9647	0.0773	0.1735	-0.0189	0.0437	0.2641	-0.0739	0.1315	-5.1318	21.849	53.307
64	0.9932	-0.2934	-0.1387	2.2032	0.2425	2.2361	-0.0893	-0.1221	-0.1781	-0.1937	-0.1964	0.4479	-0.123	-0.5538	0.2857	0.0822	0.0404	-0.0418	0.1473	-0.1111	0.0349	-0.0505	24.0949	43.2973
65	6.8167	6.386	3.9147	8.4427	2.1017	3.2447	0.0177	0.4517	-0.4126	-0.534	0.0535	-0.5011	-0.4507	0.2367	-0.0713	0.1774	0.0037	0.0174	0.1098	-0.023	0.0014	13.3701	20.6727	37.6145
66	4.958	2.5106	1.4365	2.5697	1.6481	2.1084	0.1167	0.2989	0.1269	-0.2275	-0.0622	-0.133	-0.2556	0.0826	-0.0545	0.2088	0.0207	0.0294	0.051	0.0092	0.0064	18.7176	29.9628	39.0179
67	7.2154	2.1746	2.5275	2.182	1.6069	2.7751	-0.1329	0.4765	0.4845	-0.4194	0.1042	-0.1734	-0.5681	0.2696	0.0287	0.3509	0.0028	0.0567	0.1113	0.0193	0.1308	21.7778	37.6667	40.203
68	41.1054	-9.209	-14.5772	2.2241	1.2394	30.6804	-1.8082	0.2608	-2.9104	0.6565	0.0876	0.602	1.1401	-2.5409	1.7206	0.3666	0.0816	-0.1472	0.5798	-0.2616	0.4075	-11.4452	28.8099	30.1712
69	3.9113	-4.8096	0.0821	15.1118	0.6094	3.0117	-0.2124	-0.4378	0.4962	0.8347	0.2531	-0.2805	-0.1319	-0.0851	-0.0408	0.0078	0.0416	-0.0418	0.1329	-0.0596	0.0667	-1.2654	17.6158	22.4048
70	24.1482	-12.7915	2.3615	7.0009	-1.4498	0.4066	0.3746	1.4346	-1.4346	-0.8098	-0.4873	0.5481	0.3846	1.0217	0.1127	0.2103	0.2204	-0.1179	0.2811	-0.1228	0.1163	4.4461	1.7867	14.8214

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	61 - 68	61 - 68
2	X-RAY DIFFRACTION	2	A	A	69 - 82	69 - 82
3	X-RAY DIFFRACTION	3	A	A	83 - 99	83 - 99
4	X-RAY DIFFRACTION	4	A	A	100 - 115	100 - 115
5	X-RAY DIFFRACTION	5	A	A	116 - 124	116 - 124
6	X-RAY DIFFRACTION	6	A	A	125 - 142	125 - 142
7	X-RAY DIFFRACTION	7	A	A	143 - 154	143 - 154
8	X-RAY DIFFRACTION	8	A	A	155 - 173	155 - 173
9	X-RAY DIFFRACTION	9	A	A	174 - 205	174 - 205
10	X-RAY DIFFRACTION	10	A	A	206 - 210	206 - 210
11	X-RAY DIFFRACTION	11	A	A	211 - 216	211 - 216
12	X-RAY DIFFRACTION	12	A	A	217 - 236	217 - 236
13	X-RAY DIFFRACTION	13	A	A	237 - 290	237 - 290
14	X-RAY DIFFRACTION	14	A	A	291 - 307	291 - 307
15	X-RAY DIFFRACTION	15	A	A	308 - 332	308 - 332
16	X-RAY DIFFRACTION	16	A	A	333 - 343	333 - 343
17	X-RAY DIFFRACTION	17	A	A	344 - 349	344 - 349
18	X-RAY DIFFRACTION	18	A	A	350 - 360	350 - 360
19	X-RAY DIFFRACTION	19	B	B	61 - 71	61 - 71
20	X-RAY DIFFRACTION	20	B	B	72 - 88	72 - 88
21	X-RAY DIFFRACTION	21	B	B	89 - 99	89 - 99
22	X-RAY DIFFRACTION	22	B	B	100 - 105	100 - 105
23	X-RAY DIFFRACTION	23	B	B	106 - 129	106 - 129
24	X-RAY DIFFRACTION	24	B	B	130 - 159	130 - 159
25	X-RAY DIFFRACTION	25	B	B	160 - 177	160 - 177
26	X-RAY DIFFRACTION	26	B	B	178 - 206	178 - 206
27	X-RAY DIFFRACTION	27	B	B	207 - 215	207 - 215
28	X-RAY DIFFRACTION	28	B	B	216 - 226	216 - 226
29	X-RAY DIFFRACTION	29	B	B	227 - 234	227 - 234
30	X-RAY DIFFRACTION	30	B	B	235 - 288	235 - 288
31	X-RAY DIFFRACTION	31	B	B	289 - 306	289 - 306
32	X-RAY DIFFRACTION	32	B	B	307 - 320	307 - 320
33	X-RAY DIFFRACTION	33	B	B	321 - 333	321 - 333
34	X-RAY DIFFRACTION	34	B	B	334 - 343	334 - 343
35	X-RAY DIFFRACTION	35	B	B	344 - 354	344 - 354
36	X-RAY DIFFRACTION	36	B	B	355 - 360	355 - 360
37	X-RAY DIFFRACTION	37	C	C	61 - 68	61 - 68
38	X-RAY DIFFRACTION	38	C	C	69 - 88	69 - 88
39	X-RAY DIFFRACTION	39	C	C	89 - 97	89 - 97
40	X-RAY DIFFRACTION	40	C	C	98 - 111	98 - 111
41	X-RAY DIFFRACTION	41	C	C	112 - 123	112 - 123
42	X-RAY DIFFRACTION	42	C	C	124 - 154	124 - 154
43	X-RAY DIFFRACTION	43	C	C	155 - 178	155 - 178
44	X-RAY DIFFRACTION	44	C	C	179 - 184	179 - 184
45	X-RAY DIFFRACTION	45	C	C	185 - 206	185 - 206
46	X-RAY DIFFRACTION	46	C	C	207 - 213	207 - 213
47	X-RAY DIFFRACTION	47	C	C	214 - 223	214 - 223
48	X-RAY DIFFRACTION	48	C	C	224 - 290	224 - 290
49	X-RAY DIFFRACTION	49	C	C	291 - 298	291 - 298
50	X-RAY DIFFRACTION	50	C	C	299 - 311	299 - 311
51	X-RAY DIFFRACTION	51	C	C	312 - 337	312 - 337
52	X-RAY DIFFRACTION	52	C	C	338 - 354	338 - 354
53	X-RAY DIFFRACTION	53	C	C	355 - 360	355 - 360
54	X-RAY DIFFRACTION	54	D	D	61 - 69	61 - 69
55	X-RAY DIFFRACTION	55	D	D	70 - 93	70 - 93
56	X-RAY DIFFRACTION	56	D	D	94 - 110	94 - 110
57	X-RAY DIFFRACTION	57	D	D	111 - 121	111 - 121
58	X-RAY DIFFRACTION	58	D	D	122 - 159	122 - 159
59	X-RAY DIFFRACTION	59	D	D	160 - 173	160 - 173
60	X-RAY DIFFRACTION	60	D	D	174 - 205	174 - 205
61	X-RAY DIFFRACTION	61	D	D	206 - 215	206 - 215
62	X-RAY DIFFRACTION	62	D	D	216 - 226	216 - 226
63	X-RAY DIFFRACTION	63	D	D	227 - 235	227 - 235
64	X-RAY DIFFRACTION	64	D	D	236 - 275	236 - 275
65	X-RAY DIFFRACTION	65	D	D	276 - 281	276 - 281
66	X-RAY DIFFRACTION	66	D	D	282 - 303	282 - 303
67	X-RAY DIFFRACTION	67	D	D	304 - 330	304 - 330
68	X-RAY DIFFRACTION	68	D	D	331 - 338	331 - 338
69	X-RAY DIFFRACTION	69	D	D	339 - 353	339 - 353
70	X-RAY DIFFRACTION	70	D	D	354 - 360	354 - 360

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