PDB-5oaj: Crystal structure of mutant AChBP in complex with tropisetron (T5...

ID or keywords:

Entry

Database: PDB / ID: 5oaj

Title

Crystal structure of mutant AChBP in complex with tropisetron (T53F, Q74R, Y110A, I135S, G162E)

Components

Soluble acetylcholine receptor

Keywords

SIGNALING PROTEIN /

receptor /

acetylcholine binding

Function / homology

Function and homology information

extracellular ligand-gated monoatomic ion channel activity / transmembrane signaling receptor activity /

membrane / identical protein binding /

metal ion binding
Similarity search - Function

Biological species

Aplysia californica (California sea hare)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.47 Å

Authors

Dawson, A. / Hunter, W.N. / de Souza, J.O. / Trumper, P.

Citation

Journal: Iucrj / Year: 2019
Title: Engineering a surrogate human heteromeric alpha / beta glycine receptor orthosteric site exploiting the structural homology and stability of acetylcholine-binding protein.
Authors: Dawson, A. / Trumper, P. / de Souza, J.O. / Parker, H. / Jones, M.J. / Hales, T.G. / Hunter, W.N.

History

Deposition	Jun 22, 2017	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Aug 1, 2018	Provider: repository / Type: Initial release
Revision 1.1	Sep 19, 2018	Group: Data collection / Category: diffrn_radiation_wavelength / diffrn_source / Item: _diffrn_source.pdbx_wavelength_list
Revision 1.2	Feb 12, 2020	Group: Data collection / Database references / Category: chem_comp / citation / citation_author Item: _chem_comp.type / _citation.country ..._chem_comp.type / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.3	Jul 29, 2020	Group: Data collection / Derived calculations / Structure summary Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / struct_conn / struct_site / struct_site_gen Item: _chem_comp.name / _entity.pdbx_description ..._chem_comp.name / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.4	Jan 17, 2024	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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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Download

PDBx/mmCIF format	5oaj.cif.gz	440.5 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/oa/5oaj ftp://data.pdbj.org/pub/pdb/validation_reports/oa/5oaj	HTTPS FTP

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Related structure data

Related structure data	5o87C 5o8tC 5oa0C 5oadC 5oalC 5oanC 5obgC 2xysS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	2wzy-2 2w8g-d 4xk9-1 2byr-2 5co5-d 5lxb-1 4frr-1 2w8f-1 2wzy-1 2xyt-2 4xk9-2 3peo-1 5oal-3 Search similar-shape structures by Omokage search (details) 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
Related items in Molecule of the Month	#191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (5) #71 - Nov 2005 Acetylcholine Receptor similarity (4) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (5)
#71 - Nov 2005
Acetylcholine Receptor
similarity (4)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)

Deposited unit

A: Soluble acetylcholine receptor

B: Soluble acetylcholine receptor

C: Soluble acetylcholine receptor

D: Soluble acetylcholine receptor

E: Soluble acetylcholine receptor

F: Soluble acetylcholine receptor

G: Soluble acetylcholine receptor

H: Soluble acetylcholine receptor

I: Soluble acetylcholine receptor

J: Soluble acetylcholine receptor

hetero molecules

288 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Soluble acetylcholine receptor

B: Soluble acetylcholine receptor

C: Soluble acetylcholine receptor

D: Soluble acetylcholine receptor

E: Soluble acetylcholine receptor

hetero molecules

defined by author&software
144 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Soluble acetylcholine receptor

G: Soluble acetylcholine receptor

H: Soluble acetylcholine receptor

I: Soluble acetylcholine receptor

J: Soluble acetylcholine receptor

hetero molecules

defined by author&software
144 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	100.239, 137.469, 103.666
Angle α, β, γ (deg.)	90.00, 90.79, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: GLN / Beg label comp-ID: GLN / Refine code: 0

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	ARG	ARG	A	A	20 - 224	20 - 224
2	1	ARG	ARG	B	B	20 - 224	20 - 224
1	2	GLU	GLU	A	A	20 - 223	20 - 223
2	2	GLU	GLU	C	C	20 - 223	20 - 223
1	3	ARG	ARG	A	A	20 - 225	20 - 225
2	3	ARG	ARG	D	D	20 - 225	20 - 225
1	4	ARG	ARG	A	A	20 - 225	20 - 225
2	4	ARG	ARG	E	E	20 - 225	20 - 225
1	5	ARG	ARG	A	A	20 - 225	20 - 225
2	5	ARG	ARG	F	F	20 - 225	20 - 225
1	6	GLU	GLU	A	A	20 - 223	20 - 223
2	6	GLU	GLU	G	G	20 - 223	20 - 223
1	7	ARG	ARG	A	A	20 - 225	20 - 225
2	7	ARG	ARG	H	H	20 - 225	20 - 225
1	8	ARG	ARG	A	A	20 - 225	20 - 225
2	8	ARG	ARG	I	I	20 - 225	20 - 225
1	9	ARG	ARG	A	A	20 - 224	20 - 224
2	9	ARG	ARG	J	J	20 - 224	20 - 224
1	10	GLU	GLU	B	B	20 - 223	20 - 223
2	10	GLU	GLU	C	C	20 - 223	20 - 223
1	11	ARG	ARG	B	B	20 - 224	20 - 224
2	11	ARG	ARG	D	D	20 - 224	20 - 224
1	12	ARG	ARG	B	B	20 - 224	20 - 224
2	12	ARG	ARG	E	E	20 - 224	20 - 224
1	13	ARG	ARG	B	B	20 - 224	20 - 224
2	13	ARG	ARG	F	F	20 - 224	20 - 224
1	14	GLU	GLU	B	B	20 - 223	20 - 223
2	14	GLU	GLU	G	G	20 - 223	20 - 223
1	15	ARG	ARG	B	B	20 - 224	20 - 224
2	15	ARG	ARG	H	H	20 - 224	20 - 224
1	16	ARG	ARG	B	B	20 - 224	20 - 224
2	16	ARG	ARG	I	I	20 - 224	20 - 224
1	17	TYR	TYR	B	B	20 - 240	20 - 240
2	17	TYR	TYR	J	J	20 - 240	20 - 240
1	18	GLU	GLU	C	C	20 - 223	20 - 223
2	18	GLU	GLU	D	D	20 - 223	20 - 223
1	19	GLU	GLU	C	C	20 - 223	20 - 223
2	19	GLU	GLU	E	E	20 - 223	20 - 223
1	20	GLU	GLU	C	C	20 - 223	20 - 223
2	20	GLU	GLU	F	F	20 - 223	20 - 223
1	21	ARG	ARG	C	C	20 - 224	20 - 224
2	21	ARG	ARG	G	G	20 - 224	20 - 224
1	22	GLU	GLU	C	C	20 - 223	20 - 223
2	22	GLU	GLU	H	H	20 - 223	20 - 223
1	23	GLU	GLU	C	C	20 - 223	20 - 223
2	23	GLU	GLU	I	I	20 - 223	20 - 223
1	24	GLU	GLU	C	C	20 - 223	20 - 223
2	24	GLU	GLU	J	J	20 - 223	20 - 223
1	25	ARG	ARG	D	D	20 - 225	20 - 225
2	25	ARG	ARG	E	E	20 - 225	20 - 225
1	26	ARG	ARG	D	D	20 - 225	20 - 225
2	26	ARG	ARG	F	F	20 - 225	20 - 225
1	27	GLU	GLU	D	D	20 - 223	20 - 223
2	27	GLU	GLU	G	G	20 - 223	20 - 223
1	28	ARG	ARG	D	D	20 - 225	20 - 225
2	28	ARG	ARG	H	H	20 - 225	20 - 225
1	29	ARG	ARG	D	D	20 - 225	20 - 225
2	29	ARG	ARG	I	I	20 - 225	20 - 225
1	30	ARG	ARG	D	D	20 - 224	20 - 224
2	30	ARG	ARG	J	J	20 - 224	20 - 224
1	31	ARG	ARG	E	E	20 - 225	20 - 225
2	31	ARG	ARG	F	F	20 - 225	20 - 225
1	32	GLU	GLU	E	E	20 - 223	20 - 223
2	32	GLU	GLU	G	G	20 - 223	20 - 223
1	33	ARG	ARG	E	E	20 - 225	20 - 225
2	33	ARG	ARG	H	H	20 - 225	20 - 225
1	34	ARG	ARG	E	E	20 - 225	20 - 225
2	34	ARG	ARG	I	I	20 - 225	20 - 225
1	35	ARG	ARG	E	E	20 - 224	20 - 224
2	35	ARG	ARG	J	J	20 - 224	20 - 224
1	36	GLU	GLU	F	F	20 - 223	20 - 223
2	36	GLU	GLU	G	G	20 - 223	20 - 223
1	37	ARG	ARG	F	F	20 - 225	20 - 225
2	37	ARG	ARG	H	H	20 - 225	20 - 225
1	38	ARG	ARG	F	F	20 - 225	20 - 225
2	38	ARG	ARG	I	I	20 - 225	20 - 225
1	39	ARG	ARG	F	F	20 - 224	20 - 224
2	39	ARG	ARG	J	J	20 - 224	20 - 224
1	40	GLU	GLU	G	G	20 - 223	20 - 223
2	40	GLU	GLU	H	H	20 - 223	20 - 223
1	41	GLU	GLU	G	G	20 - 223	20 - 223
2	41	GLU	GLU	I	I	20 - 223	20 - 223
1	42	GLU	GLU	G	G	20 - 223	20 - 223
2	42	GLU	GLU	J	J	20 - 223	20 - 223
1	43	ARG	ARG	H	H	20 - 225	20 - 225
2	43	ARG	ARG	I	I	20 - 225	20 - 225
1	44	ARG	ARG	H	H	20 - 224	20 - 224
2	44	ARG	ARG	J	J	20 - 224	20 - 224
1	45	ARG	ARG	I	I	20 - 224	20 - 224
2	45	ARG	ARG	J	J	20 - 224	20 - 224

NCS ensembles :

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Protein / Sugars , 2 types, 14 molecules ABCDEFGHIJ

#1: Protein

Soluble acetylcholine receptor

Mass: 28355.773 Da / Num. of mol.: 10 / Mutation: T53F, Q74R, Y110A, I135S, G162E
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Aplysia californica (California sea hare)
Production host:

Spodoptera frugiperda (fall armyworm) / Variant (production host): Sf9 / References: UniProt: Q8WSF8

#2: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE /

N-Acetylglucosamine

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 4 types, 588 molecules

#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 42 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-FLC / CITRATE ANION / Citric acid Mass: 189.100 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₅O₇
#5: Chemical	ChemComp-TKT / (3-ENDO)-8-METHYL-8-AZABICYCLO[3.2.1]OCT-3-YL 1H-INDOLE-3-CARBOXYLATE / TROPISETRON / Tropisetron Mass: 284.353 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₁₇H₂₀N₂O₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: chemotherapy, antagonist*YM
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 541 / 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: 2.52 Å³/Da / Density % sol: 51.16 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: Reservoir condition: 20% PEG3350, 0.2 M Na citrate. Protein buffer: 50 mM tris, 250 mM NaCl, pH 7.5, 5 mM tropisetron

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Data collection

Diffraction	Mean temperature: 150 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.91739 Å
Detector	Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Mar 6, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.91739 Å / Relative weight: 1
Reflection	Resolution: 2.47→42.66 Å / Num. obs: 97730 / % possible obs: 97.2 % / Redundancy: 3.7 % / B_iso Wilson estimate: 34.3 Å² / CC_1/2: 0.989 / R_merge(I) obs: 0.051 / Net I/σ(I): 14.2
Reflection shell	Resolution: 2.47→2.51 Å / Redundancy: 3.8 % / R_merge(I) obs: 0.27 / Mean I/σ(I) obs: 4.3 / Num. unique obs: 4799 / CC_1/2: 0.854 / % possible all: 97.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0158	refinement
iMOSFLM		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2xys

2xys

Resolution: 2.47→42.66 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.934 / Cross valid method: THROUGHOUT / ESU R: 0.385 / ESU R Free: 0.229 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20781	4738	4.8 %	RANDOM
R_work	0.17284	-	-	-
obs	0.17457	92964	97.03 %	-

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: 40.005 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.23 Å²	0 Å²	0.93 Å²
2-	-	1.34 Å²	0 Å²
3-	-	-	-1.14 Å²

Refinement step

Cycle: 1 / Resolution: 2.47→42.66 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16662	0	305	541	17508

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.02	17408
X-RAY DIFFRACTION	r_bond_other_d	0	0.02	15483
X-RAY DIFFRACTION	r_angle_refined_deg	1.969	1.958	23667
X-RAY DIFFRACTION	r_angle_other_deg	3.752	3	36014
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	9.113	5.038	2081
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.473	24.248	824
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.646	15	2782
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	22.687	15	108
X-RAY DIFFRACTION	r_chiral_restr	0.109	0.2	2625
X-RAY DIFFRACTION	r_gen_planes_refined	0.014	0.021	19296
X-RAY DIFFRACTION	r_gen_planes_other	0.028	0.02	3568
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	4.031	3.735	8334
X-RAY DIFFRACTION	r_mcbond_other	4.028	3.735	8333
X-RAY DIFFRACTION	r_mcangle_it	5.701	5.594	10397
X-RAY DIFFRACTION	r_mcangle_other	5.702	5.595	10398
X-RAY DIFFRACTION	r_scbond_it	5.65	4.325	9074
X-RAY DIFFRACTION	r_scbond_other	5.648	4.325	9074
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	8.203	6.248	13270
X-RAY DIFFRACTION	r_long_range_B_refined	9.778	43.306	18695
X-RAY DIFFRACTION	r_long_range_B_other	9.782	43.286	18656
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	13072	0.05
1	2	B	13072	0.05
2	1	A	13058	0.04
2	2	C	13058	0.04
3	1	A	13208	0.04
3	2	D	13208	0.04
4	1	A	13136	0.05
4	2	E	13136	0.05
5	1	A	13124	0.05
5	2	F	13124	0.05
6	1	A	13056	0.04
6	2	G	13056	0.04
7	1	A	13242	0.04
7	2	H	13242	0.04
8	1	A	13244	0.04
8	2	I	13244	0.04
9	1	A	13050	0.06
9	2	J	13050	0.06
10	1	B	13030	0.04
10	2	C	13030	0.04
11	1	B	13118	0.04
11	2	D	13118	0.04
12	1	B	12990	0.06
12	2	E	12990	0.06
13	1	B	13084	0.04
13	2	F	13084	0.04
14	1	B	13040	0.04
14	2	G	13040	0.04
15	1	B	13082	0.04
15	2	H	13082	0.04
16	1	B	13126	0.04
16	2	I	13126	0.04
17	1	B	13306	0.07
17	2	J	13306	0.07
18	1	C	13060	0.04
18	2	D	13060	0.04
19	1	C	12956	0.06
19	2	E	12956	0.06
20	1	C	13002	0.04
20	2	F	13002	0.04
21	1	C	13162	0.05
21	2	G	13162	0.05
22	1	C	13024	0.05
22	2	H	13024	0.05
23	1	C	13044	0.04
23	2	I	13044	0.04
24	1	C	13000	0.06
24	2	J	13000	0.06
25	1	D	13144	0.05
25	2	E	13144	0.05
26	1	D	13162	0.04
26	2	F	13162	0.04
27	1	D	13114	0.04
27	2	G	13114	0.04
28	1	D	13240	0.04
28	2	H	13240	0.04
29	1	D	13192	0.04
29	2	I	13192	0.04
30	1	D	13148	0.05
30	2	J	13148	0.05
31	1	E	13194	0.05
31	2	F	13194	0.05
32	1	E	12976	0.06
32	2	G	12976	0.06
33	1	E	13298	0.05
33	2	H	13298	0.05
34	1	E	13154	0.06
34	2	I	13154	0.06
35	1	E	13032	0.07
35	2	J	13032	0.07
36	1	F	12974	0.05
36	2	G	12974	0.05
37	1	F	13240	0.04
37	2	H	13240	0.04
38	1	F	13166	0.04
38	2	I	13166	0.04
39	1	F	13032	0.05
39	2	J	13032	0.05
40	1	G	12884	0.04
40	2	H	12884	0.04
41	1	G	12984	0.03
41	2	I	12984	0.03
42	1	G	12898	0.06
42	2	J	12898	0.06
43	1	H	13182	0.04
43	2	I	13182	0.04
44	1	H	13092	0.05
44	2	J	13092	0.05
45	1	I	13090	0.05
45	2	J	13090	0.05

LS refinement shell

Resolution: 2.469→2.533 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.273	355	-
R_work	0.233	6845	-
obs	-	-	97.49 %

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