PDB-5vgc: Crystal structure of the NleG5-1 effector (C200A) from Escherichi...

ID or keywords:

Entry

Database: PDB / ID: 5vgc

Title

Crystal structure of the NleG5-1 effector (C200A) from Escherichia coli O157:H7 str. Sakai

Components

NleG5-1 effector

Keywords

PROTEIN BINDING / ubiquitination / effectors / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

biological process involved in symbiotic interaction / ubiquitin-protein transferase activity / metal ion binding
Similarity search - Function

Biological species

Enterobacteria phage YYZ-2008 (virus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Borek, D. / Valleau, D. / Skarina, T. / Jobin, M.C. / Wawrzak, Z. / Anderson, W.F. / Savchenko, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of the NleG5-1 effector (C200A) from Escherichia coli O157:H7 str. Sakai
Authors: Valleau, D. / Little, D. / Borek, D. / Skarina, T. / Quaile, A.T. / Di Leo, R. / Houliston, S. / Lemak, A. / Arrowsmith, C. / Combes, B. / Savchenko, A.

History

Deposition	Apr 10, 2017	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 18, 2018	Provider: repository / Type: Initial release
Revision 1.1	Feb 20, 2019	Group: Author supporting evidence / Data collection / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3	Oct 4, 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 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ncs_dom_lim 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_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.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_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 / _struct_conn.ptnr2_symmetry / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	5vgc.cif.gz	190.6 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	5vgc_validation.pdf.gz	438.8 KB	Display	wwPDB validaton report
Full document	5vgc_full_validation.pdf.gz	446.8 KB	Display
Data in XML	5vgc_validation.xml.gz	17.5 KB	Display
Data in CIF	5vgc_validation.cif.gz	23.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/vg/5vgc ftp://data.pdbj.org/pub/pdb/validation_reports/vg/5vgc	HTTPS FTP

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Related structure data

Related structure data	2kkyS S: Starting model for refinement
Similar structure data	3zvm-d 6h9o-d 4mj3-d 3gt0-2 3v6b-1 6qf6-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: NleG5-1 effector

B: NleG5-1 effector

hetero molecules

48.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author

2

A: NleG5-1 effector

B: NleG5-1 effector

hetero molecules

A: NleG5-1 effector

B: NleG5-1 effector

hetero molecules

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

Unit cell

Length a, b, c (Å)	151.376, 151.376, 87.983
Angle α, β, γ (deg.)	90.00, 90.00, 120.00
Int Tables number	179
Space group name H-M	P6₅22

Components on special symmetry positions

ID	Model	Components
1	1	A-464- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B

NCS domain segments:

Component-ID: _ / Ens-ID: 1 / Beg auth comp-ID: VAL / Beg label comp-ID: VAL / End auth comp-ID: ASN / End label comp-ID: ASN / Refine code: _ / Auth seq-ID: 3 - 213 / Label seq-ID: 4 - 214

Dom-ID	Auth asym-ID	Label asym-ID
1	A	A
2	B	B

#1: Protein	NleG5-1 effector Mass: 24140.559 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterobacteria phage YYZ-2008 (virus) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) Gold / References: UniProt: B6DZC0
#2: Chemical	ChemComp-CA / CALCIUM ION Mass: 40.078 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Ca
#3: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 68 / 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: 3.08 Å³/Da / Density % sol: 60.06 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion / pH: 9 Details: 20% P3350, 0.2 M CaCl2, 2% Hexanediol, 20 mM Tris pH 9.0, 0.2 M NaCl, 0.3 M KCl2

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: Rayonix MX-300
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-G / Wavelength: 0.97856 Å
Detector	Type: RAYONIX MX-300 / Detector: CCD / Date: Jun 17, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.55→50.01 Å / Num. obs: 19632 / % possible obs: 98.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 6.7 % / CC_1/2: 1 / R_merge(I) obs: 0.046 / R_pim(I) all: 0.021 / R_sym value: 0.046 / Χ²: 0.875 / Net I/σ(I): 36.38
Reflection shell	Resolution: 2.55→2.59 Å / Redundancy: 6.9 % / Mean I/σ(I) obs: 1.2 / Num. unique obs: 962 / CC_1/2: 0.494 / R_pim(I) all: 0.638 / Χ²: 0.887 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2KKY

2kky

Resolution: 2.6→50.01 Å / Cor.coef. F_o:F_c: 0.9 / Cor.coef. F_o:F_c free: 0.859 / SU B: 24.938 / SU ML: 0.29 / Cross valid method: THROUGHOUT / ESU R: 0.88 / ESU R Free: 0.384 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.29704	1739	10 %	RANDOM
R_work	0.24474	-	-	-
obs	0.25015	15593	92.25 %	-

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: 83.011 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.02 Å²	0.01 Å²	0 Å²
2-	-	0.02 Å²	0 Å²
3-	-	-	-0.06 Å²

Refinement step

Cycle: 1 / Resolution: 2.6→50.01 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	3276	0	26	68	3370

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.019	3367
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	3137
X-RAY DIFFRACTION	r_angle_refined_deg	1.344	1.979	4555
X-RAY DIFFRACTION	r_angle_other_deg	0.965	3	7292
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.711	5	418
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.248	24.848	165
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.745	15	614
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.436	15	26
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	529
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.021	3735
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	627
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
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
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
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	15.88	3.042	1672
X-RAY DIFFRACTION	r_mcbond_other	15.883	3.043	1671
X-RAY DIFFRACTION	r_mcangle_it	23.896	4.499	2090
X-RAY DIFFRACTION	r_mcangle_other	23.89	4.499	2091
X-RAY DIFFRACTION	r_scbond_it	12.19	2.974	1694
X-RAY DIFFRACTION	r_scbond_other	12.148	2.975	1694
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	18.386	4.378	2465
X-RAY DIFFRACTION	r_long_range_B_refined	29.174	36.315	3840
X-RAY DIFFRACTION	r_long_range_B_other	29.171	36.336	3841
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Ens-ID: 1 / Number: 11632 / Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Rms dev position: 0.12 Å / Weight position: 0.05

Dom-ID	Auth asym-ID
1	A
2	B

LS refinement shell

Resolution: 2.6→2.667 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.326	52	-
R_work	0.295	445	-
obs	-	-	36.68 %

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	0.7843	-1.8722	-3.994	4.6194	9.8252	21.1877	0.4188	0.2445	0.0824	-0.5888	-0.6759	-0.052	-1.158	-1.9219	0.2571	1.4594	-0.4334	0.6914	1.0457	-0.6116	1.222	-60.2039	52.943	30.6661
2	9.685	8.4514	-5.5687	26.7566	-24.8559	37.1215	-0.0482	-0.954	0.0734	0.8803	0.2166	0.4601	-0.1796	-0.8264	-0.1684	0.233	0.0341	0.0597	0.3812	-0.2238	0.3446	-53.8782	50.1412	29.4848
3	1.2239	-1.6435	0.8301	9.9911	-3.7837	1.5102	0.1626	0.3587	-0.4502	1.3023	0.1075	0.4409	-0.358	-0.1267	-0.2701	0.6422	-0.1321	0.0207	1.0941	-0.1703	0.5266	-63.0564	38.692	33.1876
4	10.7984	10.8771	4.2358	64.6738	7.6805	1.8897	0.3623	-0.5554	-0.76	2.1591	-0.0519	-0.2646	0.259	-0.2124	-0.3104	0.3967	-0.0341	0.1415	0.4089	-0.0154	0.3875	-68.3364	41.1168	27.7604
5	6.6951	-0.4157	3.4506	111.4203	10.1694	9.0921	-0.2273	-0.0198	0.7144	-4.0322	-0.0572	1.7585	-1.351	-0.7765	0.2845	0.3744	0.0898	0.1342	0.477	0.0203	0.4635	-66.9761	45.9118	23.4282
6	2.5934	0.1877	-3.1635	7.8512	6.2892	9.3102	-0.5297	-0.0172	0.1591	-0.192	-0.2861	1.3764	0.5679	-0.2539	0.8158	0.3156	-0.2472	-0.1994	0.4277	-0.0133	0.8029	-62.2958	35.2234	20.9917
7	28.4321	23.2586	-9.266	19.6646	-8.7814	5.2882	0.4187	-0.209	0.2479	0.152	-0.745	-0.0138	0.2936	1.1363	0.3263	0.8646	0.0593	-0.0287	0.7357	-0.0556	0.8366	-67.7805	54.9164	14.3486
8	13.7129	-8.7089	4.8412	14.7301	-3.6161	22.6091	-0.0827	0.3644	0.9906	-0.6512	0.1271	1.0899	-1.2166	-1.3373	-0.0444	0.2055	-0.0374	-0.0587	0.2938	0.0124	0.4585	-58.6115	48.2977	19.0554
9	15.9112	3.8112	1.638	11.1838	-0.2497	2.4823	0.2531	-0.5791	0.0227	0.5955	-0.4259	0.2133	0.1044	-0.6416	0.1728	0.0751	-0.0652	0.0212	0.1912	-0.0596	0.0803	-53.7874	37.9793	21.7095
10	1.5232	-2.7089	0.0709	21.3648	9.1896	5.2705	-0.1336	-0.198	-0.3558	0.3254	0.2255	0.5169	0.1236	-0.0954	-0.0919	0.3511	-0.1038	0.0844	0.1188	-0.0544	0.2302	-54.6217	30.5473	12.341
11	6.4401	2.0243	4.9119	4.2625	4.9111	6.9569	0.1433	0.0912	-0.3997	0.199	-0.5529	0.5143	0.149	-0.4552	0.4096	0.2315	-0.0844	-0.0883	0.1144	-0.0875	0.2934	-52.7598	19.3472	3.425
12	15.6797	10.9291	10.4018	12.2984	14.4322	18.9028	-0.6593	0.5879	0.287	-0.8587	0.3934	-0.1159	-0.9093	0.6951	0.2659	0.1425	-0.0507	0.1116	0.2258	0.1799	0.35	-53.4231	15.6244	-13.0266
13	10.739	2.9871	5.1058	2.9802	0.8997	9.9767	-0.4506	0.7505	-0.5788	-0.8926	0.3774	-0.203	0.392	0.6953	0.0732	0.3269	-0.0476	0.0288	0.1345	-0.0913	0.1325	-65.4335	3.4487	-22.9077
14	7.6368	1.5533	-0.0924	37.3854	16.6709	7.5179	0.3438	0.3435	-0.7996	0.0572	-0.7198	0.6804	-0.0128	-0.3509	0.3761	0.2251	-0.0539	-0.0508	0.193	-0.0361	0.1985	-72.2633	-2.3569	-14.0968
15	1.327	-2.3228	3.0052	7.3408	-1.7646	10.5409	-0.0591	0.1989	0.1381	-0.0472	-0.2529	-0.2393	-0.2759	0.5529	0.312	0.0271	-0.0172	-0.0078	0.0338	0.0212	0.0145	-64.3472	3.5213	-10.471
16	3.8621	2.2291	-1.0427	12.9749	2.6465	9.3769	-0.0403	-0.1491	-0.0068	-0.5569	-0.2647	-0.2713	-0.1125	-0.1843	0.3051	0.0705	-0.0402	-0.0121	0.0657	0.0239	0.0378	-64.9666	10.3908	-11.0778
17	3.1816	2.0752	1.6051	15.1149	0.798	0.8148	0.1166	-0.1409	-0.0174	0.1012	-0.106	0.2028	0.0539	-0.0717	-0.0106	0.1369	-0.0417	0.0303	0.0255	-0.0217	0.0313	-61.4185	12.3314	-2.6415
18	2.8936	3.2684	3.1017	3.7004	3.5076	3.3279	0.1547	0.0924	-0.1909	0.2528	0.0775	-0.2171	0.2193	0.116	-0.2322	0.2462	0.0306	0.0028	0.2221	0.0547	0.0791	-55.6212	7.4399	-3.6495
19	3.1837	1.463	-0.3929	11.0037	2.7573	0.8921	-0.2513	0.3861	-0.3058	-0.4421	0.4487	-0.9182	-0.0198	0.0774	-0.1974	0.2478	0.2084	-0.0239	0.3354	-0.1401	0.1121	-57.3579	-0.0624	-16.5767
20	19.2183	10.148	-0.02	21.9174	-5.6916	20.893	-0.2939	0.2408	-1.6774	-1.0935	-0.2222	-1.3016	1.47	0.3695	0.5162	0.4018	0.0917	-0.0811	0.027	-0.041	0.2492	-61.5933	-9.4914	-12.9893
21	15.7047	26.267	-4.1818	48.2575	-2.7805	5.2784	-0.1607	-1.2938	-1.4265	-0.2416	-1.6022	-1.0683	0.2603	0.8321	1.7629	0.8375	-0.1243	0.1574	1.1299	0.1234	0.8587	-24.9447	10.1096	-17.2928
22	31.089	4.6679	5.9954	13.1975	2.8003	16.1397	0.1306	0.4226	0.557	0.3413	0.8711	-0.6164	-0.1326	1.0023	-1.0017	0.4744	0.0338	0.0938	0.5242	-0.0271	0.4354	-26.7076	17.927	-17.2971
23	2.6102	-2.473	-6.6072	2.3602	6.2693	16.784	-0.0646	-0.0396	-0.0897	0.1652	0	0.0341	0.2242	0.2589	0.0646	0.9318	-0.056	-0.0348	0.7624	-0.1931	0.746	-36.8718	5.3275	-16.9468
24	6.3246	-1.9553	0.1908	2.113	-3.6081	8.9307	0.2934	-0.9416	-0.9689	-0.1681	0.5463	0.7171	0.2626	-1.2693	-0.8397	0.8758	-0.0465	0.1953	0.9343	-0.0887	1.0643	-36.7484	0.8853	-6.3857
25	27.0992	29.1906	6.7638	31.4901	7.3325	1.7387	0.5765	-0.8844	0.8666	0.7642	-0.7198	0.8437	0.341	-0.012	0.1434	1.2378	0.4847	0.1336	1.7092	-0.0446	1.0061	-23.3547	6.9131	-9.0244
26	17.0139	-8.8658	-7.6752	9.3754	-1.5757	10.5172	-0.583	-1.5491	-1.4229	0.3607	-0.1677	-0.0609	0.3388	1.9279	0.7507	0.6527	0.1069	-0.2264	0.5415	0.0752	1.5426	-36.9898	9.3251	-1.9649
27	15.7707	26.9935	-9.7914	49.2486	-17.4237	6.2437	-0.4525	0.0727	-0.7999	-1.074	-0.1764	-1.3318	0.3155	0.0634	0.6288	0.8646	-0.0818	-0.0924	0.8612	0.0285	1.1545	-16.8128	13.0908	-1.413
28	125.5116	43.1985	12.524	14.8756	4.2897	1.3357	-0.3246	2.2122	-4.1849	-0.0872	0.6561	-1.4523	0.0343	0.6371	-0.3315	0.702	0.2183	0.256	2.5041	-0.3927	1.4286	-25.1357	17.2964	-5.9235
29	10.2155	-4.9059	-4.7787	8.3453	4.7715	12.5937	-0.1337	-0.7904	-0.0047	0.2097	0.3199	-0.6093	0.6607	1.9991	-0.1862	0.2437	-0.0086	0.0157	0.4483	-0.0813	0.2892	-42.106	18.7253	0.4204
30	4.3034	-4.6731	5.2904	18.0139	-2.5923	7.2796	0.4183	0.1493	-0.6535	0.8543	0.7014	-0.6878	0.8167	0.4207	-1.1197	0.693	0.0628	-0.0495	0.4423	0.0149	0.4186	-48.1041	26.4098	24.3945
31	2.6582	-2.2172	-7.0643	2.1527	6.3914	19.6187	-0.0566	-0.6016	0.1779	0.7449	0.521	-0.1601	1.2938	1.5019	-0.4644	1.7014	-0.0592	-0.2528	1.0452	0.1373	0.5467	-43.8961	24.4256	36.9822
32	12.8635	4.8481	2.1258	2.3751	2.0186	3.08	0.2396	0.1004	0.4974	0.3759	0.0363	0.0064	0.574	0.0625	-0.2759	0.8652	0.101	-0.0613	0.6897	-0.0311	0.811	-35.6566	18.68	46.5748
33	44.0786	-7.4201	14.7237	17.9088	8.7045	20.885	-0.2733	-0.4632	-0.726	0.9833	-0.4868	-1.0007	0.0881	-0.6252	0.7601	0.5305	-0.0832	-0.0275	0.4433	0.024	0.5454	-36.0455	6.283	39.5847
34	21.6677	-3.6037	-5.3372	15.9153	0.2742	1.3998	-0.5253	1.1356	0.8618	0.2427	0.6812	-0.2706	0.1478	-0.0949	-0.1558	0.896	0.0023	-0.0884	0.9118	0.2189	0.5085	-38.4145	13.0677	41.5993
35	0.8388	-2.5286	-4.11	17.8798	0.575	34.2985	0.0389	-0.0904	0.1013	0.6203	0.7718	-0.0588	-0.4493	0.2084	-0.8108	0.8028	0.118	-0.0272	0.8918	0.0166	0.8981	-53.101	8.9343	39.3312
36	5.5532	-2.9992	1.4585	7.2633	5.7471	7.963	-0.3441	-0.075	-0.8466	0.8357	0.3817	0.5426	0.6431	0.3421	-0.0375	1.0702	-0.1745	-0.0244	0.9222	0.3413	1.1229	-38.7223	13.654	37.4814
37	8.6027	-13.3598	-8.7463	29.8199	21.8474	16.4552	0.5834	0.4012	-1.155	2.4129	-1.5707	1.414	2.4009	-1.2238	0.9873	1.9864	-0.5889	-0.3333	0.857	0.3577	0.9497	-42.0763	15.4432	27.5807
38	5.8212	-10.6441	18.3194	102.8111	-36.3056	60.0971	0.1233	0.8811	-0.797	-2.7666	1.3231	4.2052	1.9701	0.9541	-1.4464	1.6176	-0.9059	0.8441	1.7087	-0.5399	1.4032	-49.3157	10.4282	30.0566
39	15.6005	6.3295	-4.6607	11.9959	2.8483	3.7772	0.0128	-2.3882	-1.168	1.4118	-0.5344	-0.1752	0.7375	0.9406	0.5216	1.1509	0.1719	-0.1028	0.8482	0.1998	0.7424	-48.7958	14.9175	45.4134
40	21.6196	-2.0972	-1.3022	21.1651	-0.066	11.0154	-0.8643	-0.4205	0.2407	0.1793	0.239	-0.3651	0.2352	-0.4762	0.6252	1.4543	0.1918	0.2045	0.9834	0.1725	0.9172	-50.507	6.3657	49.6039

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 10
2	X-RAY DIFFRACTION	2	A	11 - 22
3	X-RAY DIFFRACTION	3	A	23 - 30
4	X-RAY DIFFRACTION	4	A	31 - 40
5	X-RAY DIFFRACTION	5	A	41 - 49
6	X-RAY DIFFRACTION	6	A	50 - 60
7	X-RAY DIFFRACTION	7	A	61 - 69
8	X-RAY DIFFRACTION	8	A	70 - 81
9	X-RAY DIFFRACTION	9	A	82 - 92
10	X-RAY DIFFRACTION	10	A	93 - 100
11	X-RAY DIFFRACTION	11	A	101 - 110
12	X-RAY DIFFRACTION	12	A	111 - 122
13	X-RAY DIFFRACTION	13	A	123 - 133
14	X-RAY DIFFRACTION	14	A	134 - 142
15	X-RAY DIFFRACTION	15	A	143 - 163
16	X-RAY DIFFRACTION	16	A	164 - 175
17	X-RAY DIFFRACTION	17	A	176 - 184
18	X-RAY DIFFRACTION	18	A	185 - 192
19	X-RAY DIFFRACTION	19	A	193 - 201
20	X-RAY DIFFRACTION	20	A	202 - 213
21	X-RAY DIFFRACTION	21	B	3 - 10
22	X-RAY DIFFRACTION	22	B	11 - 19
23	X-RAY DIFFRACTION	23	B	20 - 27
24	X-RAY DIFFRACTION	24	B	28 - 36
25	X-RAY DIFFRACTION	25	B	37 - 45
26	X-RAY DIFFRACTION	26	B	46 - 60
27	X-RAY DIFFRACTION	27	B	61 - 69
28	X-RAY DIFFRACTION	28	B	70 - 78
29	X-RAY DIFFRACTION	29	B	79 - 106
30	X-RAY DIFFRACTION	30	B	107 - 115
31	X-RAY DIFFRACTION	31	B	116 - 123
32	X-RAY DIFFRACTION	32	B	124 - 138
33	X-RAY DIFFRACTION	33	B	139 - 146
34	X-RAY DIFFRACTION	34	B	147 - 156
35	X-RAY DIFFRACTION	35	B	157 - 164
36	X-RAY DIFFRACTION	36	B	165 - 172
37	X-RAY DIFFRACTION	37	B	173 - 182
38	X-RAY DIFFRACTION	38	B	183 - 190
39	X-RAY DIFFRACTION	39	B	191 - 203
40	X-RAY DIFFRACTION	40	B	204 - 213

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