PDB-1oh8: THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN UNPA...

ID or keywords:

Entry

Database: PDB / ID: 1oh8

Title

THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH AN UNPAIRED THYMIDINE

Components

5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP*CP*CP* TP*AP*T)-3'
5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*CP*TP*TP*GP*GP*CP* AP*GP*CP*T)-3'
DNA MISMATCH REPAIR PROTEIN MUTS

Keywords

DNA BINDING / MISMATCH RECOGNITION / ATP-BINDING

Function / homology

Function and homology information

adenine/cytosine mispair binding / MutS complex / mismatch repair complex / regulation of DNA recombination / mismatched DNA binding / DNA binding, bending / ATP-dependent DNA damage sensor activity / mismatch repair / ADP binding / damaged DNA binding ...
Similarity search - Function

Biological species

ESCHERICHIA COLI (E. coli)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.9 Å

Authors

Natrajan, G. / Lamers, M.H. / Enzlin, J.H. / Winterwerp, H.H.K. / Perrakis, A. / Sixma, T.K.

Citation

Journal: Nucleic Acids Res. / Year: 2003
Title: Structures of E. Coli DNA Mismatch Repair Enzyme Muts in Complex with Different Mismatches: A Common Recognition Mode for Diverse Substrates
Authors: Natrajan, G. / Lamers, M.H. / Enzlin, J.H. / Winterwerp, H.H.K. / Perrakis, A. / Sixma, T.K.

History

Deposition	May 23, 2003	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 8, 2003	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	Jul 29, 2020	Group: Derived calculations / Other / Source and taxonomy Category: pdbx_database_status / pdbx_entity_src_syn ...pdbx_database_status / pdbx_entity_src_syn / pdbx_struct_conn_angle / struct_conn Item: _pdbx_database_status.status_code_sf / _pdbx_entity_src_syn.ncbi_taxonomy_id ..._pdbx_database_status.status_code_sf / _pdbx_entity_src_syn.ncbi_taxonomy_id / _pdbx_entity_src_syn.organism_scientific / _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_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_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_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
Revision 1.3	Dec 13, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1oh8.cif.gz	325.4 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	1oh8_validation.pdf.gz	805.4 KB	Display	wwPDB validaton report
Full document	1oh8_full_validation.pdf.gz	838.4 KB	Display
Data in XML	1oh8_validation.xml.gz	55.5 KB	Display
Data in CIF	1oh8_validation.cif.gz	76.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oh/1oh8 ftp://data.pdbj.org/pub/pdb/validation_reports/oh/1oh8	HTTPS FTP

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Related structure data

Related structure data	1oh5C 1oh6C 1oh7C 1e3mS 1ng9 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2wtu-d 1wb9-d 1w7a-d 1wbd-d 1oh7-d 1wbb-d 3k0s-d 1e3m-d 3zlj-1 1oh6-d 1oh5-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
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PDB pages

PDBj /

wwPDB /

NCBI

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Deposited unit

A: DNA MISMATCH REPAIR PROTEIN MUTS

B: DNA MISMATCH REPAIR PROTEIN MUTS

E: 5'-D(*AP*GP*CP*TP*GP*CP*CP*AP*GP*GP *CP*AP*CP*CP*AP*GP*TP*GP*TP*CP*AP*GP*CP*GP*TP*CP*CP* TP*AP*T)-3'

F: 5'-D(*AP*TP*AP*GP*GP*AP*CP*GP*CP*TP *GP*AP*CP*AP*CP*TP*GP*GP*TP*GP*CP*CP*TP*TP*GP*GP*CP* AP*GP*CP*T)-3'

hetero molecules

198 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)	89.381, 91.719, 259.694
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 2 molecules AB

#1: Protein	DNA MISMATCH REPAIR PROTEIN MUTS / MUTS / FDV / B2733 Mass: 89604.359 Da / Num. of mol.: 2 / Fragment: RESIDUES 1-800 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ESCHERICHIA COLI (E. coli) / Strain: B834 DE3 / Variant: PLYSS / Plasmid: PM800 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): B834 DE3 / Variant (production host): PLYSS / References: UniProt: P23909

#1: Protein

DNA MISMATCH REPAIR PROTEIN MUTS / MUTS / FDV / B2733

Mass: 89604.359 Da / Num. of mol.: 2 / Fragment: RESIDUES 1-800
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

ESCHERICHIA COLI (E. coli) / Strain: B834 DE3 / Variant: PLYSS / Plasmid: PM800 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): B834 DE3 / Variant (production host): PLYSS / References: UniProt: P23909

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DNA chain , 2 types, 2 molecules EF

#2: DNA chain	5'-D(APGPCPTPGPCPCPAPGPGP CPAPCPCPAPGPTPGPTPCPAPGPCPGPTPCPCP TPAPT)-3' Mass: 9184.905 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: CHEMICALLY SYNTHESIZED / Source: (synth.) synthetic construct (others)
#3: DNA chain	5'-D(APTPAPGPGPAPCPGPCPTP GPAPCPAPCPTPGPGPTPGPCPCPTPTPGPGPCP APGPCPT)-3' Mass: 9569.145 Da / Num. of mol.: 1 / Source method: obtained synthetically / Details: CHEMICALLY SYNTHESIZED / Source*: (synth.) synthetic construct (others)

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Non-polymers , 3 types, 139 molecules

#4: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE Mass: 427.201 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₁₅N₅O₁₀P₂ / Comment: ADP, energy-carrying molecule*YM
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 137 / Source method: isolated from a natural source / Formula: H₂O

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Details

Compound details	THIS PROTEIN IS INVOLVED IN THE REPAIR OF MISMATCHES IN DNA. IT CARRIES OUT THE MISMATCH ...THIS PROTEIN IS INVOLVED IN THE REPAIR OF MISMATCHES IN DNA. IT CARRIES OUT THE MISMATCH RECOGNITION STEP. THIS PROTEIN HAS A WEAK ATPASE ACTIVITY. BELONGS TO THE DNA MISMATCH REPAIR MUTS FAMILY.

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal

Density Matthews: 2.6 Å³/Da / Density % sol: 52.2 %
Description: STRUCTURE DETERMINED BY RIGID BODY REFINEMENT USING REFMAC5

Crystal grow

pH: 7
Details: 12-14 % PEG 6000, 150-300 MM NACL 25 MM HEPES PH 7-8, 10 MM MGCL2, 100-150 MICROM ADP

Crystal grow

*PLUS

pH: 7.5 / Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Chemical formula	Details
1	11-14 %	PEG6000	1	reservoir
2	350-750 mM		1	reservoir	NaCl
3	10 mM		1	reservoir	MgCl2
4	25 mM	HEPES	1	reservoir		pH7.5
5	14 mg/ml	protein	1	drop

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-2 / Wavelength: 0.934
Detector	Type: ADSC CCD / Detector: CCD / Date: Dec 15, 2001 / Details: MIRRORS
Radiation	Monochromator: GE 220 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.934 Å / Relative weight: 1
Reflection	Resolution: 2.9→25 Å / Num. obs: 47871 / % possible obs: 98.3 % / Redundancy: 6.7 % / R_merge(I) obs: 0.124 / Net I/σ(I): 9.54
Reflection shell	Resolution: 2.9→3 Å / Redundancy: 2.7 % / R_merge(I) obs: 0.725 / Mean I/σ(I) obs: 2.2 / % possible all: 92.4
Reflection	PLUS Highest resolution: 2.9 Å / Lowest resolution: 15 Å / Num. obs: 48882 / Num. measured all: 332212 / R_merge(I) obs*: 0.124
Reflection shell	PLUS Highest resolution: 2.9 Å / Lowest resolution: 3 Å / % possible obs: 92.4 % / R_merge(I) obs: 0.725 / Mean I/σ(I) obs*: 1.57

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1E3M

1e3m

Resolution: 2.9→15 Å / Cor.coef. F_o:F_c: 0.926 / Cor.coef. F_o:F_c free: 0.867 / SU B: 20.82 / SU ML: 0.38 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.464 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.292	2360	5 %	RANDOM
R_work	0.217	-	-	-
obs	0.221	44850	98.7 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 21.05 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.99 Å²	0 Å²	0 Å²
2-	-	8.2 Å²	0 Å²
3-	-	-	-4.21 Å²

Refinement step

Cycle: LAST / Resolution: 2.9→15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12171	569	28	137	12905

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.021	13046
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11888
X-RAY DIFFRACTION	r_angle_refined_deg	1.259	2.03	17773
X-RAY DIFFRACTION	r_angle_other_deg	0.817	3	27571
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.276	5	1536
X-RAY DIFFRACTION	r_dihedral_angle_2_deg
X-RAY DIFFRACTION	r_dihedral_angle_3_deg
X-RAY DIFFRACTION	r_dihedral_angle_4_deg
X-RAY DIFFRACTION	r_chiral_restr	0.063	0.2	1991
X-RAY DIFFRACTION	r_gen_planes_refined	0.003	0.02	14072
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2510
X-RAY DIFFRACTION	r_nbd_refined	0.212	0.2	3011
X-RAY DIFFRACTION	r_nbd_other	0.222	0.2	14508
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.086	0.2	8238
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.18	0.2	284
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	0.204	0.2	24
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.248	0.2	110
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.155	0.2	5
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	0.325	1.5	7676
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.631	2	12329
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.917	3	5370
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	1.635	4.5	5444
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.9→2.97 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.397	160
R_work	0.304	3021

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	3.484	0.2267	0.9921	3.665	-0.7257	3.7456	0.0621	-0.2574	0.2618	0.1912	-0.0174	0.2146	0.0294	-0.3318	-0.0447	0.3455	0.021	0.018	0.3569	0.0465	0.3799	6.5436	35.5982	33.8174
2	2.7137	0.9993	-0.315	2.8177	0.2944	2.5461	0.019	0.2035	-0.0161	-0.1514	-0.0173	0.0969	-0.0483	0.1975	-0.0018	0.2659	0.036	-0.03	0.1148	0.028	0.3532	32.0544	36.7551	18.9152
3	1.2817	-0.5271	-0.9592	1.1439	0.8805	2.3218	-0.0373	-0.6198	-0.3703	0.1077	0.0791	-0.154	0.2746	0.3658	-0.0418	0.3608	0.0462	-0.0183	0.492	0.08	0.4385	45.7876	24.6019	32.8701
4	3.1398	3.2308	-6.6104	-6.9487	1.758	0.3382	-0.548	-0.9721	-0.4946	0.1533	0.7144	-0.019	0.1994	1.0373	-0.1664	0.5295	0.2727	-0.099	0.5983	0.1966	0.3713	53.4776	17.5786	32.2146
5	5.9749	3.3832	-2.4792	9.4769	0.8241	9.3225	0.1683	-0.0619	-0.1324	-0.1593	0.2014	-0.2629	-0.5045	0.6489	-0.3697	0.4865	0.065	0.0294	0.4344	-0.0304	0.206	2.7221	28.9627	76.5737
6	6.1034	-1.0222	-3.8875	1.9303	0.8656	5.4312	0.0224	-1.159	0.0493	0.5233	0.148	0.1954	-0.1292	0.7767	-0.1704	0.5273	-0.0174	-0.0322	0.7149	0.0379	0.3404	36.8595	36.7398	53.9881
7	1.9619	-0.1883	-2.4161	-0.3258	0.158	2.4834	0.3486	0.1064	0.3462	0.2098	-0.0654	0.0459	-0.1643	-0.4237	-0.2831	0.5173	-0.1285	0.0724	0.8126	-0.0688	0.5052	26.8092	41.0102	54.7658
8	1.4116	0.7208	1.0591	2.0484	2.0917	4.9797	-0.0861	-0.0764	-0.2833	0.102	0.161	-0.1009	0.2159	-0.1767	-0.0749	0.2434	0.008	0.1071	0.1745	0.0247	0.5941	51.0326	11.7605	5.4581
9	9.1059	9.1371	-7.814	-4.9808	-4.5385	18.0082	0.2501	-1.021	-1.5522	0.1816	-0.5477	-0.5109	1.5042	0.325	0.2976	0.4941	0.1717	0.0497	0.2303	0.0469	1.0712	54.4208	-5.3108	5.9301
10	10.9854	1.8637	0.0384	7.1762	-3.0714	9.7302	-0.3554	-0.5592	-0.6966	0.0461	0.1762	-0.9789	-0.0964	0.0211	0.1792	0.2829	0.1634	-0.0604	0.0947	-0.0479	0.6642	44.1974	-13.8668	-5.1315
11	9.116	7.0803	-6.2444	12.1004	-0.6781	12.2452	1.2048	-1.1045	0.8679	1.3806	-0.3907	-0.351	-1.8512	1.3889	-0.8142	0.9386	-0.3503	0.0719	0.6704	-0.1064	0.7174	16.6789	1.9444	43.6416
12	4.2066	-0.1832	-2.2724	3.9952	1.0336	4.1009	-0.0635	0.1306	-0.135	0.0661	0.219	-0.4459	0.2891	0.4945	-0.1555	0.4177	-0.0342	-0.0352	0.2977	0.0081	0.3433	12.5011	-18.6167	25.8903
13	2.8751	-0.0684	-2.7264	0.9348	-0.1677	4.4488	0.2336	-0.0259	0.159	-0.0359	-0.0841	0.0154	-0.1387	-0.2269	-0.1496	0.38	0.0757	-0.0055	0.2836	0.1199	0.351	-2.0491	-5.6114	13.5211
14	-1.2598	1.3418	-4.7421	3.5012	-4.3019	8.0348	-0.2657	-0.1005	0.1702	0.1603	0.6501	-0.3455	-0.5323	-2.1073	-0.3844	0.3366	0.1385	0.0331	0.5642	0.1966	0.291	-3.6298	-2.4527	3.7624
15	6.7933	3.58	-2.3241	13.2145	2.4627	1.0002	-0.1322	0.3059	0.3824	-0.5057	-0.4345	1.0228	-0.8081	-0.9277	0.5666	0.7043	0.2494	-0.1606	0.9786	-0.1014	0.4564	-17.2167	27.1459	61.1869
16	4.2371	-2.7996	-2.5106	4.5844	6.812	10.3157	0.2681	-0.0893	0.397	0.0082	-0.4438	-0.0459	-0.1691	-1.4195	0.1757	0.437	-0.1345	0.0341	0.6302	0.1516	0.4013	-18.9378	-2.2875	33.3452
17	1.0886	-0.017	0.9784	0.3493	-0.8303	-2.1543	-0.2036	-0.5475	-0.0623	0.4091	-0.218	0.5253	0.0063	-0.1566	0.4216	0.6486	-0.1264	0.0813	0.6632	0.0094	0.42	-16.0097	-1.7091	43.5335
18	8.0781	-0.5441	-0.6086	1.0314	-0.4058	1.0301	-0.0036	0.0181	-0.231	-0.0344	0.0875	-0.0959	-0.056	-0.0336	-0.084	0.312	0.0351	0.049	0.1292	0.0518	0.3265	20.8904	-8.4553	-6.9806
19	2.8179	0.6673	0	28.4638	-1.4204	0.3076	-0.2852	0.0887	1.2023	0.2665	0.8643	1.1478	-0.1936	0.0223	-0.5791	0.3901	0.0215	0.048	0.4154	0.0265	0.4688	22.657	6.2775	-16.4523
20	5.8239	3.6783	5.4668	6.9384	1.7988	2.7874	-0.5923	-0.0182	-0.0279	-0.689	0.5384	-0.3005	-0.3649	0.3574	0.0539	0.3806	0.0665	0.1489	0.2052	0.0629	0.4199	39.7672	11.5205	-16.1998
21	2.6556	2.3941	-2.9352	-2.0447	-1.487	7.9075	-0.0004	-0.1516	-0.0896	0.4468	0.2438	0.221	0.1509	-0.4068	-0.2434	0.732	-0.0565	0.0466	0.5783	-0.1241	0.5878	-0.5801	27.0355	51.3749

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 115
2	X-RAY DIFFRACTION	2	A	116 - 265
3	X-RAY DIFFRACTION	3	A	266 - 387
4	X-RAY DIFFRACTION	4	A	550 - 567
5	X-RAY DIFFRACTION	5	A	444 - 503
6	X-RAY DIFFRACTION	6	A	388 - 443
7	X-RAY DIFFRACTION	7	A	504 - 549
8	X-RAY DIFFRACTION	8	A	568 - 741
9	X-RAY DIFFRACTION	8	A	1801
10	X-RAY DIFFRACTION	8	A	1802
11	X-RAY DIFFRACTION	9	A	742 - 765
12	X-RAY DIFFRACTION	10	A	766 - 800
13	X-RAY DIFFRACTION	11	B	2 - 115
14	X-RAY DIFFRACTION	12	B	116 - 265
15	X-RAY DIFFRACTION	13	B	266 - 387
16	X-RAY DIFFRACTION	14	B	550 - 567
17	X-RAY DIFFRACTION	15	B	444 - 503
18	X-RAY DIFFRACTION	16	B	388 - 443
19	X-RAY DIFFRACTION	17	B	504 - 549
20	X-RAY DIFFRACTION	18	B	568 - 741
21	X-RAY DIFFRACTION	19	B	742 - 765
22	X-RAY DIFFRACTION	20	B	766 - 800
23	X-RAY DIFFRACTION	21	E	1 - 14
24	X-RAY DIFFRACTION	21	F	17 - 30

Refinement

*PLUS

Highest resolution: 2.9 Å / Lowest resolution: 15 Å / R_factor R_work: 0.216

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.01
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.261

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