PDB-7ndp: X-ray structure of acetylcholine-binding protein (AChBP) in compl...

ID or keywords:

Entry

Database: PDB / ID: 7ndp

Title

X-ray structure of acetylcholine-binding protein (AChBP) in complex with FL001856.

Components

Acetylcholine-binding protein

Keywords

CHOLINE-BINDING PROTEIN / Fragment based drug design / Acetylcholine-binding protein

Function / homology

Function and homology information

synaptic cleft / extracellular ligand-gated monoatomic ion channel activity / transmembrane signaling receptor activity / synapse / membrane
Similarity search - Function

Biological species

Lymnaea stagnalis (great pond snail)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Cederfelt, D. / Boronat, P. / Dobritzsch, D. / Hennig, S. / Fitzgerald, E.A. / de Esch, I.J.P. / Danielson, U.H.

Funding support

European Union, 1items

Citation

Journal: Rsc Adv / Year: 2021
Title: Discovery of fragments inducing conformational effects in dynamic proteins using a second-harmonic generation biosensor.
Authors: FitzGerald, E.A. / Butko, M.T. / Boronat, P. / Cederfelt, D. / Abramsson, M. / Ludviksdottir, H. / van Muijlwijk-Koezen, J.E. / de Esch, I.J.P. / Dobritzsch, D. / Young, T. / Danielson, U.H.

History

Deposition	Feb 2, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 7, 2021	Provider: repository / Type: Initial release
Revision 1.1	Apr 27, 2022	Group: Database references / Category: citation / citation_author / database_2 Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID / _citation_author.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._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
Revision 1.3	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7ndp.cif.gz	423.8 KB	Display	PDBx/mmCIF format
PDB format	pdb7ndp.ent.gz	346.4 KB	Display	PDB format
PDBx/mmJSON format	7ndp.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/nd/7ndp ftp://data.pdbj.org/pub/pdb/validation_reports/nd/7ndp	HTTPS FTP

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Related structure data

Related structure data	1uw6S S: Starting model for refinement
Similar structure data	3u8k-1 4nzb-1 5j5h-1 3u8k-3 5bp0-1 3u8n-3 5bp0-2 3wip-1 3u8k-2 4alx-1 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	#71 - Nov 2005 Acetylcholine Receptor similarity (5) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (4)

Deposited unit

A: Acetylcholine-binding protein

B: Acetylcholine-binding protein

C: Acetylcholine-binding protein

D: Acetylcholine-binding protein

E: Acetylcholine-binding protein

F: Acetylcholine-binding protein

G: Acetylcholine-binding protein

H: Acetylcholine-binding protein

I: Acetylcholine-binding protein

J: Acetylcholine-binding protein

hetero molecules

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

1

A: Acetylcholine-binding protein

B: Acetylcholine-binding protein

C: Acetylcholine-binding protein

D: Acetylcholine-binding protein

E: Acetylcholine-binding protein

hetero molecules

defined by author&software
Evidence: gel filtration, The assembly was supported with Second harmonic generation experiments.
138 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

F: Acetylcholine-binding protein

G: Acetylcholine-binding protein

H: Acetylcholine-binding protein

I: Acetylcholine-binding protein

J: Acetylcholine-binding protein

hetero molecules

defined by author&software
Evidence: gel filtration, The assembly was supported with Second harmonic generation experiments.
138 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	76.700, 121.100, 241.300
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: LEU / Beg label comp-ID: LEU / Refine code: _

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	GLY	GLY	A	A	20 - 224	20 - 224
2	1	GLY	GLY	B	B	20 - 224	20 - 224
1	2	GLY	GLY	A	A	20 - 224	20 - 224
2	2	GLY	GLY	C	C	20 - 224	20 - 224
1	3	GLY	GLY	A	A	20 - 224	20 - 224
2	3	GLY	GLY	D	D	20 - 224	20 - 224
1	4	LYS	LYS	A	A	20 - 223	20 - 223
2	4	LYS	LYS	E	E	20 - 223	20 - 223
1	5	GLY	GLY	A	A	20 - 224	20 - 224
2	5	GLY	GLY	F	F	20 - 224	20 - 224
1	6	GLY	GLY	A	A	20 - 224	20 - 224
2	6	GLY	GLY	G	G	20 - 224	20 - 224
1	7	GLY	GLY	A	A	20 - 224	20 - 224
2	7	GLY	GLY	H	H	20 - 224	20 - 224
1	8	GLY	GLY	A	A	20 - 224	20 - 224
2	8	GLY	GLY	I	I	20 - 224	20 - 224
1	9	LYS	LYS	A	A	20 - 223	20 - 223
2	9	LYS	LYS	J	J	20 - 223	20 - 223
1	10	GLY	GLY	B	B	20 - 224	20 - 224
2	10	GLY	GLY	C	C	20 - 224	20 - 224
1	11	GLY	GLY	B	B	20 - 224	20 - 224
2	11	GLY	GLY	D	D	20 - 224	20 - 224
1	12	LYS	LYS	B	B	20 - 222	20 - 222
2	12	LYS	LYS	E	E	20 - 222	20 - 222
1	13	GLY	GLY	B	B	20 - 224	20 - 224
2	13	GLY	GLY	F	F	20 - 224	20 - 224
1	14	GLY	GLY	B	B	20 - 224	20 - 224
2	14	GLY	GLY	G	G	20 - 224	20 - 224
1	15	GLY	GLY	B	B	20 - 224	20 - 224
2	15	GLY	GLY	H	H	20 - 224	20 - 224
1	16	GLY	GLY	B	B	20 - 224	20 - 224
2	16	GLY	GLY	I	I	20 - 224	20 - 224
1	17	LYS	LYS	B	B	20 - 223	20 - 223
2	17	LYS	LYS	J	J	20 - 223	20 - 223
1	18	GLY	GLY	C	C	20 - 224	20 - 224
2	18	GLY	GLY	D	D	20 - 224	20 - 224
1	19	LYS	LYS	C	C	20 - 223	20 - 223
2	19	LYS	LYS	E	E	20 - 223	20 - 223
1	20	GLY	GLY	C	C	20 - 224	20 - 224
2	20	GLY	GLY	F	F	20 - 224	20 - 224
1	21	GLY	GLY	C	C	20 - 224	20 - 224
2	21	GLY	GLY	G	G	20 - 224	20 - 224
1	22	GLY	GLY	C	C	20 - 224	20 - 224
2	22	GLY	GLY	H	H	20 - 224	20 - 224
1	23	GLY	GLY	C	C	20 - 224	20 - 224
2	23	GLY	GLY	I	I	20 - 224	20 - 224
1	24	LYS	LYS	C	C	20 - 223	20 - 223
2	24	LYS	LYS	J	J	20 - 223	20 - 223
1	25	LYS	LYS	D	D	20 - 223	20 - 223
2	25	LYS	LYS	E	E	20 - 223	20 - 223
1	26	GLY	GLY	D	D	20 - 224	20 - 224
2	26	GLY	GLY	F	F	20 - 224	20 - 224
1	27	GLY	GLY	D	D	20 - 224	20 - 224
2	27	GLY	GLY	G	G	20 - 224	20 - 224
1	28	GLY	GLY	D	D	20 - 224	20 - 224
2	28	GLY	GLY	H	H	20 - 224	20 - 224
1	29	GLY	GLY	D	D	20 - 224	20 - 224
2	29	GLY	GLY	I	I	20 - 224	20 - 224
1	30	LYS	LYS	D	D	20 - 223	20 - 223
2	30	LYS	LYS	J	J	20 - 223	20 - 223
1	31	LYS	LYS	E	E	20 - 223	20 - 223
2	31	LYS	LYS	F	F	20 - 223	20 - 223
1	32	LYS	LYS	E	E	20 - 223	20 - 223
2	32	LYS	LYS	G	G	20 - 223	20 - 223
1	33	LYS	LYS	E	E	20 - 223	20 - 223
2	33	LYS	LYS	H	H	20 - 223	20 - 223
1	34	LYS	LYS	E	E	20 - 222	20 - 222
2	34	LYS	LYS	I	I	20 - 222	20 - 222
1	35	LYS	LYS	E	E	20 - 223	20 - 223
2	35	LYS	LYS	J	J	20 - 223	20 - 223
1	36	GLY	GLY	F	F	20 - 224	20 - 224
2	36	GLY	GLY	G	G	20 - 224	20 - 224
1	37	GLY	GLY	F	F	20 - 224	20 - 224
2	37	GLY	GLY	H	H	20 - 224	20 - 224
1	38	GLY	GLY	F	F	20 - 224	20 - 224
2	38	GLY	GLY	I	I	20 - 224	20 - 224
1	39	LYS	LYS	F	F	20 - 223	20 - 223
2	39	LYS	LYS	J	J	20 - 223	20 - 223
1	40	LYS	LYS	G	G	20 - 223	20 - 223
2	40	LYS	LYS	H	H	20 - 223	20 - 223
1	41	GLY	GLY	G	G	20 - 224	20 - 224
2	41	GLY	GLY	I	I	20 - 224	20 - 224
1	42	LYS	LYS	G	G	20 - 223	20 - 223
2	42	LYS	LYS	J	J	20 - 223	20 - 223
1	43	GLY	GLY	H	H	20 - 224	20 - 224
2	43	GLY	GLY	I	I	20 - 224	20 - 224
1	44	LYS	LYS	H	H	20 - 223	20 - 223
2	44	LYS	LYS	J	J	20 - 223	20 - 223
1	45	LYS	LYS	I	I	20 - 223	20 - 223
2	45	LYS	LYS	J	J	20 - 223	20 - 223

NCS ensembles :

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein	Acetylcholine-binding protein / AchBP Mass: 27060.320 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Details: ...Details: MRRNIFCLACLWIVQACLSLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEILGSHHHHHH Source: (gene. exp.) Lymnaea stagnalis (great pond snail) / Production host: Spodoptera frugiperda (fall armyworm) / References: UniProt: P58154

#1: Protein

Acetylcholine-binding protein / AchBP

Mass: 27060.320 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Details: ...
Source: (gene. exp.)

Lymnaea stagnalis (great pond snail) / Production host:

Spodoptera frugiperda (fall armyworm) / References: UniProt: P58154

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Sugars , 2 types, 7 molecules

#2: Polysaccharide

2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DGlcpNAcb1-4DGlcpNAcb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}	LINUCS	PDB-CARE

#3: 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

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6
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 , 5 types, 502 molecules

#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-U8T / 6-bromanylspiro[3~{H}-chromene-2,4'-piperidine]-4-one Mass: 296.160 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₃H₁₄BrNO₂ / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#7: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 486 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.07 Å³/Da / Density % sol: 40.6 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop Details: PEG3350 3% Ammonium sulphate 1.8M HEPES buffer 0.1M, pH 7.75

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: SAD / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: MAX IV / Beamline: BioMAX / Wavelength: 0.976238 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Apr 4, 2020
Radiation	Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976238 Å / Relative weight: 1
Reflection	Resolution: 2→30 Å / Num. obs: 150840 / % possible obs: 99.1 % / Redundancy: 13.678 % / CC_1/2: 0.999 / Net I/σ(I): 12.77
Reflection shell	Resolution: 2→2 Å / Mean I/σ(I) obs: 1.32 / Num. unique obs: 201 / CC_1/2: 0.529 / % possible all: 99.1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0238	refinement
PHASER		phasing
XSCALE		data scaling
XDS		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 1UW6

1uw6

Resolution: 2→47.53 Å / Cor.coef. F_o:F_c: 0.962 / Cor.coef. F_o:F_c free: 0.949 / SU B: 6.014 / SU ML: 0.156 / Cross valid method: THROUGHOUT / ESU R: 0.204 / ESU R Free: 0.17 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24322	7578	5 %	RANDOM
R_work	0.21249	-	-	-
obs	0.21401	143982	99.55 %	-

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: 53.479 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.67 Å²	0 Å²	0 Å²
2-	-	-0.93 Å²	0 Å²
3-	-	-	-1.74 Å²

Refinement step

Cycle: 1 / Resolution: 2→47.53 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16131	0	285	486	16902

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	16867
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	15138
X-RAY DIFFRACTION	r_angle_refined_deg	1.563	1.667	23049
X-RAY DIFFRACTION	r_angle_other_deg	1.264	1.594	35195
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.572	5	2017
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.707	21.927	934
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.269	15	2745
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.744	15	136
X-RAY DIFFRACTION	r_chiral_restr	0.062	0.2	2284
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	18652
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3559
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	4.407	5.326	8082
X-RAY DIFFRACTION	r_mcbond_other	4.397	5.323	8073
X-RAY DIFFRACTION	r_mcangle_it	6.003	7.959	10065
X-RAY DIFFRACTION	r_mcangle_other	6.003	7.959	10066
X-RAY DIFFRACTION	r_scbond_it	5.849	6.139	8785
X-RAY DIFFRACTION	r_scbond_other	5.849	6.136	8782
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	8.636	8.936	12970
X-RAY DIFFRACTION	r_long_range_B_refined	11.304	62.028	17640
X-RAY DIFFRACTION	r_long_range_B_other	11.318	61.946	17556
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	6109	0.1
1	2	B	6109	0.1
2	1	A	6109	0.09
2	2	C	6109	0.09
3	1	A	6125	0.1
3	2	D	6125	0.1
4	1	A	6156	0.09
4	2	E	6156	0.09
5	1	A	6179	0.08
5	2	F	6179	0.08
6	1	A	6106	0.1
6	2	G	6106	0.1
7	1	A	6070	0.1
7	2	H	6070	0.1
8	1	A	6150	0.1
8	2	I	6150	0.1
9	1	A	6113	0.09
9	2	J	6113	0.09
10	1	B	6144	0.09
10	2	C	6144	0.09
11	1	B	6135	0.09
11	2	D	6135	0.09
12	1	B	6135	0.08
12	2	E	6135	0.08
13	1	B	6132	0.1
13	2	F	6132	0.1
14	1	B	6162	0.09
14	2	G	6162	0.09
15	1	B	6096	0.1
15	2	H	6096	0.1
16	1	B	6162	0.09
16	2	I	6162	0.09
17	1	B	6089	0.09
17	2	J	6089	0.09
18	1	C	6126	0.09
18	2	D	6126	0.09
19	1	C	6146	0.08
19	2	E	6146	0.08
20	1	C	6104	0.09
20	2	F	6104	0.09
21	1	C	6084	0.1
21	2	G	6084	0.1
22	1	C	6061	0.1
22	2	H	6061	0.1
23	1	C	6116	0.09
23	2	I	6116	0.09
24	1	C	6071	0.09
24	2	J	6071	0.09
25	1	D	6130	0.09
25	2	E	6130	0.09
26	1	D	6122	0.1
26	2	F	6122	0.1
27	1	D	6097	0.1
27	2	G	6097	0.1
28	1	D	6078	0.09
28	2	H	6078	0.09
29	1	D	6226	0.08
29	2	I	6226	0.08
30	1	D	6061	0.09
30	2	J	6061	0.09
31	1	E	6264	0.08
31	2	F	6264	0.08
32	1	E	6162	0.09
32	2	G	6162	0.09
33	1	E	6119	0.1
33	2	H	6119	0.1
34	1	E	6188	0.08
34	2	I	6188	0.08
35	1	E	6236	0.07
35	2	J	6236	0.07
36	1	F	6117	0.1
36	2	G	6117	0.1
37	1	F	6171	0.09
37	2	H	6171	0.09
38	1	F	6175	0.09
38	2	I	6175	0.09
39	1	F	6141	0.07
39	2	J	6141	0.07
40	1	G	6214	0.11
40	2	H	6214	0.11
41	1	G	6270	0.08
41	2	I	6270	0.08
42	1	G	6126	0.09
42	2	J	6126	0.09
43	1	H	6187	0.09
43	2	I	6187	0.09
44	1	H	6063	0.09
44	2	J	6063	0.09
45	1	I	6136	0.07
45	2	J	6136	0.07

LS refinement shell

Resolution: 2→2.052 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.345	550	-
R_work	0.349	10456	-
obs	-	-	98.9 %

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