PDB-1oh7: THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH A G:G M...

ID or keywords:

Entry

Database: PDB / ID: 1oh7

Title

THE CRYSTAL STRUCTURE OF E. COLI MUTS BINDING TO DNA WITH A G:G MISMATCH

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

Keywords

DNA BINDING / MISMATCH RECOGNITION

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: 2.5 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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PDBx/mmCIF format	1oh7.cif.gz	329.5 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oh/1oh7 ftp://data.pdbj.org/pub/pdb/validation_reports/oh/1oh7	HTTPS FTP

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Related structure data

Related structure data	1oh5C 1oh6C 1oh8C 1e3mS 1ng9 S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1wb9-d 1wbb-d 1e3m-d 3zlj-1 1wbd-d 2wtu-d 1w7a-d 1oh8-d 1ng9-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*GP*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)	89.413, 91.810, 260.444
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 CPAPCPCPAPGPTPGPTPCPAPGPCPGPTP CPCPTPAPT)-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 GPAPCPAPCPTPGPGPTPGPCPGPTPGPGP CPAPGPCPT)-3' Mass: 9304.978 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, 91 molecules

#4: Chemical	ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine 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 / Water Mass: 18.015 Da / Num. of mol.: 89 / Source method: isolated from a natural source / Formula: H₂O

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Details

Compound details	FUNCTION: THIS PROTEIN IS INVOLVED IN THE REPAIR OF MISMATCHES IN DNA. IT CARRIES OUT THE MISMATCH ...FUNCTION: 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. SIMILARITY: 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: ID14-1 / Wavelength: 0.934
Detector	Type: ADSC CCD / Detector: CCD / Date: Sep 15, 2002 / Details: MIRRORS
Radiation	Monochromator: GE220 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.934 Å / Relative weight: 1
Reflection	Resolution: 2.5→40 Å / Num. obs: 68892 / % possible obs: 91.2 % / Redundancy: 5.5 % / R_merge(I) obs: 0.104 / Net I/σ(I): 8.7
Reflection shell	Resolution: 2.5→2.59 Å / Redundancy: 2.2 % / R_merge(I) obs: 0.628 / Mean I/σ(I) obs: 1.08 / % possible all: 60.5
Reflection	PLUS Highest resolution: 2.6 Å / Lowest resolution: 15 Å / Num. obs: 75563 / Num. measured all: 382803 / R_merge(I) obs*: 0.104
Reflection shell	PLUS Highest resolution: 2.6 Å / Lowest resolution: 2.7 Å / % possible obs: 60.5 % / R_merge(I) obs: 0.628 / Mean I/σ(I) obs*: 1.1

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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: 2.5→15 Å / Cor.coef. F_o:F_c: 0.938 / Cor.coef. F_o:F_c free: 0.912 / SU B: 13.4 / SU ML: 0.276 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.551 / ESU R Free: 0.315 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.276	1330	1.9 %	RANDOM
R_work	0.228	-	-	-
obs	0.229	66988	91.5 %	-

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: 20.8 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-3.98 Å²	0 Å²	0 Å²
2-	-	8.17 Å²	0 Å²
3-	-	-	-4.19 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12171	716	28	89	13004

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.021	13213
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	11954
X-RAY DIFFRACTION	r_angle_refined_deg	1.498	2.044	18033
X-RAY DIFFRACTION	r_angle_other_deg	0.862	3	27738
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.905	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	0.077	0.2	2012
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	14152
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2511
X-RAY DIFFRACTION	r_nbd_refined	0.206	0.2	2789
X-RAY DIFFRACTION	r_nbd_other	0.221	0.2	14011
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.088	0.2	7963
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.191	0.2	207
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	0.237	0.2	27
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.237	0.2	116
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.075	0.2	6
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	0.481	1.5	7676
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.919	2	12329
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.376	3	5537
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.313	4.5	5704
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: 2.5→2.56 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.41	65
R_work	0.341	3177

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	3.5957	-0.1276	-1.1982	2.1526	0.105	2.8727	0.0001	-0.1578	-0.0396	0.02	0.0183	-0.147	0.0166	0.2134	-0.0184	0.3517	0.0032	-0.0036	0.2486	-0.0109	0.2722	38.4189	10.2632	33.8466
2	2.3069	0.0818	-0.1019	1.8153	-0.4723	2.0349	0.0678	0.0764	0.0634	-0.1278	-0.0239	-0.0777	0.0128	-0.0382	-0.044	0.2218	0.0148	0.0043	0.0852	-0.0165	0.2827	12.7872	9.1607	18.9134
3	1.1692	-0.195	0.8414	1.2582	-0.7127	2.3515	0.0586	-0.2658	0.1713	0.143	0.0262	0.117	-0.1352	0.005	-0.0849	0.2976	0.0186	0.0381	0.18	-0.0555	0.3523	-0.9165	21.4966	32.8442
4	1.7708	0.1932	3.9963	-3.9376	-2.9701	3.7711	-0.4305	-0.2352	0.0585	0.5296	0.5401	0.183	-0.4637	-0.3618	-0.1096	0.3841	0.0307	0.1045	0.2776	-0.058	0.3417	-8.6162	28.6597	32.1291
5	2.5881	0.1853	0.5958	4.1611	-0.205	10.2205	-0.0845	-0.1733	0.0383	-0.0292	0.2287	0.1696	0.1311	-0.5103	-0.1442	0.4072	0.0144	-0.0071	0.2804	0.0231	0.2717	42.074	16.6865	76.844
6	3.5518	-0.4785	2.8244	1.8297	-0.8749	4.0469	0.0609	-0.5414	-0.1895	0.3604	0.1065	-0.1298	-0.0747	-0.1427	-0.1674	0.4718	-0.0139	0.0599	0.4907	-0.0235	0.3422	8.0024	9.259	54.1046
7	0.5414	-0.095	0.82	0.0166	-0.1129	0.4808	0.3121	0.0511	-0.2123	0.1143	-0.1438	-0.0985	0.2844	0.3851	-0.1682	0.5166	-0.0619	-0.0363	0.546	0.0598	0.4656	18.0088	4.8553	54.7755
8	0.1865	0.1594	-0.696	1.0448	-1.0031	3.0621	0.0083	-0.1169	0.0675	-0.0089	0.0394	0.037	-0.0846	0.0922	-0.0477	0.2434	0.0078	-0.0346	0.1231	-0.021	0.3864	-6.1757	34.2375	5.4172
9	4.7433	0.5836	3.2038	-1.4084	4.3994	10.9668	-0.1995	-0.9161	1.1648	-0.2025	-0.2829	0.7289	-1.2585	-0.4111	0.4824	0.4556	-0.0063	0.0148	0.0807	-0.0316	0.6426	-9.6686	51.3346	5.8321
10	3.4939	-0.2496	1.3258	2.7807	0.5743	3.89	0.0917	0.0654	0.1877	0.1374	0.1848	0.4305	0.209	-0.0424	-0.2765	0.3437	0.0644	0.0367	0.0965	-0.0012	0.4283	0.643	59.5793	-5.119
11	4.076	3.3832	2.906	3.7022	-2.8587	5.6775	0.3865	-0.7753	-0.555	0.4222	-0.057	0.3797	0.9978	-0.9666	-0.3295	0.8303	-0.1619	-0.0318	0.6118	0.0273	0.667	28.2002	43.6298	43.5155
12	2.1345	-0.1619	0.47	3.2192	-0.736	3.1322	0.025	0.0561	0.1066	-0.0125	0.0379	0.3693	-0.2336	-0.3016	-0.0629	0.3276	-0.0101	0.0168	0.188	-0.027	0.2953	32.424	64.447	25.8892
13	1.7473	0.0318	1.1731	0.826	0.0313	2.1534	0.0658	0.0821	-0.0447	-0.0234	-0.0644	0.0111	0.1154	0.131	-0.0013	0.3354	0.0406	0.0014	0.1807	-0.0412	0.3079	47.0006	51.3065	13.5213
14	1.2269	1.328	4.8995	-0.908	-0.2439	6.6542	-0.0551	0.3631	-0.0749	-0.0839	0.0583	-0.1575	0.2447	0.395	-0.0032	0.2857	0.0696	0.0158	0.1414	-0.0784	0.2891	48.6725	48.2576	3.6789
15	4.5276	1.0706	1.7371	8.2968	-1.8178	1.1254	-0.0798	-0.0229	-0.0501	-0.1086	-0.159	-0.4318	0.1509	0.5473	0.2388	0.4885	0.0304	0.0221	0.6253	0.0239	0.3201	62.2242	18.6249	61.5648
16	2.8845	-1.5264	1.9091	2.2281	-3.9387	7.1242	0.0931	-0.0233	-0.0887	0.1478	-0.3178	-0.1353	-0.0068	0.896	0.2247	0.4085	0.0129	-0.0294	0.3296	-0.0869	0.4105	63.9208	47.9378	33.4263
17	0.6898	-0.2546	0.1217	0.5618	0.8589	-2.8195	-0.0236	-0.4941	-0.0804	0.3683	-0.0395	-0.1875	-0.2184	0.1125	0.063	0.4697	-0.0604	-0.0322	0.555	0.0309	0.4172	60.8785	47.4884	43.7068
18	6.232	-0.494	0.9054	0.2554	0.1318	0.641	0.0064	-0.132	0.184	-0.0623	0.0569	0.0391	-0.0081	-0.05	-0.0632	0.277	0.008	-0.0089	0.0064	-0.0374	0.2894	24.0007	54.3319	-6.9092
19	1.9442	-0.0322	0.3337	22.2758	1.6595	-0.1892	-0.0445	-0.0095	-0.5759	0.0583	0.1674	-0.2396	0.2465	0.2499	-0.1229	0.3497	-0.0062	-0.0341	0.1666	0.002	0.318	22.1194	39.6417	-16.4115
20	3.9838	1.8071	-1.3475	4.9603	-1.1195	2.7245	-0.2096	0.0526	-0.2307	-0.3797	0.3386	0.3895	0.1562	-0.5191	-0.129	0.2679	-0.0078	-0.0195	0.1284	-0.0099	0.2904	5.0163	34.4477	-16.2848
21	1.8216	2.3131	2.0074	1.0087	0.3365	6.4176	-0.0452	-0.016	-0.2034	0.1922	0.1845	-0.5689	0.0508	0.6999	-0.1392	0.4656	-0.1104	-0.0133	0.5105	-0.0064	0.3815	49.0978	14.6329	51.0477

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 - 18
24	X-RAY DIFFRACTION	21	F	14 - 30

Refinement

*PLUS

Highest resolution: 2.6 Å / Lowest resolution: 15 Å / R_factor R_free: 0.277 / R_factor R_work: 0.227

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.014
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.488

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