PDB-1uv6: X-ray structure of acetylcholine binding protein (AChBP) in compl...

ID or keywords:

Entry

Database: PDB / ID: 1uv6

Title

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

Components

ACETYLCHOLINE-BINDING PROTEIN

Keywords

GLYCOPROTEIN / IMMUNOGLOBULIN DOMAIN / PENTAMER / IGG FOLD

Function / homology

Function and homology information

excitatory extracellular ligand-gated monoatomic ion channel activity / synaptic cleft / transmitter-gated monoatomic ion channel activity involved in regulation of postsynaptic membrane potential / transmembrane signaling receptor activity / postsynapse / neuron projection / membrane
Similarity search - Function

Biological species

LYMNAEA STAGNALIS (great pond snail)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.5 Å

Authors

Celie, P.H.N. / Van Rossum-fikkert, S.E. / Van Dijk, W.J. / Brejc, K. / Smit, A.B. / Sixma, T.K.

Citation

Journal: Neuron / Year: 2004
Title: Nicotine and Carbamylcholine Binding to Nicotinic Acetylcholine Receptors as Studied in Achbp Crystal Structures
Authors: Celie, P.H.N. / Van Rossum-Fikkert, S.E. / Van Dijk, W.J. / Brejc, K. / Smit, A.B. / Sixma, T.K.

History

Deposition	Jan 15, 2004	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 25, 2004	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Version format compliance
Revision 1.2	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

Remark 700

SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ...

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	1uv6.cif.gz	399.9 KB	Display	PDBx/mmCIF format
PDB format	pdb1uv6.ent.gz	331.4 KB	Display	PDB format
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Validation report

Summary document	1uv6_validation.pdf.gz	441.3 KB	Display	wwPDB validaton report
Full document	1uv6_full_validation.pdf.gz	468.3 KB	Display
Data in XML	1uv6_validation.xml.gz	39.3 KB	Display
Data in CIF	1uv6_validation.cif.gz	59.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/uv/1uv6 ftp://data.pdbj.org/pub/pdb/validation_reports/uv/1uv6	HTTPS FTP

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Related structure data

Related structure data	1uw6C 1ux2C 1i9bS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1i9b-d 3wto-d 1uw6-1 1uw6-3 4alx-2 3u8j-1 1uw6-2 4alx-1 3wip-2 3u8j-2 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 (7) #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

239 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
120 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
119 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	140.900, 140.900, 240.412
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	96
Space group name H-M	P4₃2₁2

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	1	A	2 - 14
2	1	1	1	B	2 - 14
3	1	1	1	C	2 - 14
4	1	1	1	D	2 - 14
5	1	1	1	E	2 - 14
6	1	1	1	F	2 - 14
7	1	1	1	G	2 - 14
8	1	1	1	H	2 - 14
9	1	1	1	I	2 - 14
10	1	1	1	J	2 - 14
1	2	1	1	A	18 - 21
2	2	1	1	B	18 - 21
3	2	1	1	C	18 - 21
4	2	1	1	D	18 - 21
5	2	1	1	E	18 - 21
6	2	1	1	F	18 - 21
7	2	1	1	G	18 - 21
8	2	1	1	H	18 - 21
9	2	1	1	I	18 - 21
10	2	1	1	J	18 - 21
1	3	1	1	A	26 - 53
2	3	1	1	B	26 - 53
3	3	1	1	C	26 - 53
4	3	1	1	D	26 - 53
5	3	1	1	E	26 - 53
6	3	1	1	F	26 - 53
7	3	1	1	G	26 - 53
8	3	1	1	H	26 - 53
9	3	1	1	I	26 - 53
10	3	1	1	J	26 - 53
1	4	1	3	A	54 - 55
2	4	1	3	B	54 - 55
3	4	1	3	C	54 - 55
4	4	1	3	D	54 - 55
5	4	1	3	E	54 - 55
6	4	1	3	F	54 - 55
7	4	1	3	G	54 - 55
8	4	1	3	H	54 - 55
9	4	1	3	I	54 - 55
10	4	1	3	J	54 - 55
1	5	1	1	A	56 - 67
2	5	1	1	B	56 - 67
3	5	1	1	C	56 - 67
4	5	1	1	D	56 - 67
5	5	1	1	E	56 - 67
6	5	1	1	F	56 - 67
7	5	1	1	G	56 - 67
8	5	1	1	H	56 - 67
9	5	1	1	I	56 - 67
10	5	1	1	J	56 - 67
1	6	1	3	A	68 - 71
2	6	1	3	B	68 - 71
3	6	1	3	C	68 - 71
4	6	1	3	D	68 - 71
5	6	1	3	E	68 - 71
6	6	1	3	F	68 - 71
7	6	1	3	G	68 - 71
8	6	1	3	H	68 - 71
9	6	1	3	I	68 - 71
10	6	1	3	J	68 - 71
1	7	1	1	A	72 - 87
2	7	1	1	B	72 - 87
3	7	1	1	C	72 - 87
4	7	1	1	D	72 - 87
5	7	1	1	E	72 - 87
6	7	1	1	F	72 - 87
7	7	1	1	G	72 - 87
8	7	1	1	H	72 - 87
9	7	1	1	I	72 - 87
10	7	1	1	J	72 - 87
1	8	1	3	A	90 - 92
2	8	1	3	B	90 - 92
3	8	1	3	C	90 - 92
4	8	1	3	D	90 - 92
5	8	1	3	E	90 - 92
6	8	1	3	F	90 - 92
7	8	1	3	G	90 - 92
8	8	1	3	H	90 - 92
9	8	1	3	I	90 - 92
10	8	1	3	J	90 - 92
1	9	1	1	A	93 - 99
2	9	1	1	B	93 - 99
3	9	1	1	C	93 - 99
4	9	1	1	D	93 - 99
5	9	1	1	E	93 - 99
6	9	1	1	F	93 - 99
7	9	1	1	G	93 - 99
8	9	1	1	H	93 - 99
9	9	1	1	I	93 - 99
10	9	1	1	J	93 - 99
1	10	1	3	A	100 - 102
2	10	1	3	B	100 - 102
3	10	1	3	C	100 - 102
4	10	1	3	D	100 - 102
5	10	1	3	E	100 - 102
6	10	1	3	F	100 - 102
7	10	1	3	G	100 - 102
8	10	1	3	H	100 - 102
9	10	1	3	I	100 - 102
10	10	1	3	J	100 - 102
1	11	1	1	A	103 - 109
2	11	1	1	B	103 - 109
3	11	1	1	C	103 - 109
4	11	1	1	D	103 - 109
5	11	1	1	E	103 - 109
6	11	1	1	F	103 - 109
7	11	1	1	G	103 - 109
8	11	1	1	H	103 - 109
9	11	1	1	I	103 - 109
10	11	1	1	J	103 - 109
1	12	1	1	A	115 - 138
2	12	1	1	B	115 - 138
3	12	1	1	C	115 - 138
4	12	1	1	D	115 - 138
5	12	1	1	E	115 - 138
6	12	1	1	F	115 - 138
7	12	1	1	G	115 - 138
8	12	1	1	H	115 - 138
9	12	1	1	I	115 - 138
10	12	1	1	J	115 - 138
1	13	1	3	A	139
2	13	1	3	B	139
3	13	1	3	C	139
4	13	1	3	D	139
5	13	1	3	E	139
6	13	1	3	F	139
7	13	1	3	G	139
8	13	1	3	H	139
9	13	1	3	I	139
10	13	1	3	J	139
1	14	1	1	A	140 - 144
2	14	1	1	B	140 - 144
3	14	1	1	C	140 - 144
4	14	1	1	D	140 - 144
5	14	1	1	E	140 - 144
6	14	1	1	F	140 - 144
7	14	1	1	G	140 - 144
8	14	1	1	H	140 - 144
9	14	1	1	I	140 - 144
10	14	1	1	J	140 - 144
1	15	1	3	A	145 - 146
2	15	1	3	B	145 - 146
3	15	1	3	C	145 - 146
4	15	1	3	D	145 - 146
5	15	1	3	E	145 - 146
6	15	1	3	F	145 - 146
7	15	1	3	G	145 - 146
8	15	1	3	H	145 - 146
9	15	1	3	I	145 - 146
10	15	1	3	J	145 - 146
1	16	1	1	A	147 - 150
2	16	1	1	B	147 - 150
3	16	1	1	C	147 - 150
4	16	1	1	D	147 - 150
5	16	1	1	E	147 - 150
6	16	1	1	F	147 - 150
7	16	1	1	G	147 - 150
8	16	1	1	H	147 - 150
9	16	1	1	I	147 - 150
10	16	1	1	J	147 - 150
1	17	1	1	A	165 - 178
2	17	1	1	B	165 - 178
3	17	1	1	C	165 - 178
4	17	1	1	D	165 - 178
5	17	1	1	E	165 - 178
6	17	1	1	F	165 - 178
7	17	1	1	G	165 - 178
8	17	1	1	H	165 - 178
9	17	1	1	I	165 - 178
10	17	1	1	J	165 - 178
1	18	1	1	A	195 - 204
2	18	1	1	B	195 - 204
3	18	1	1	C	195 - 204
4	18	1	1	D	195 - 204
5	18	1	1	E	195 - 204
6	18	1	1	F	195 - 204
7	18	1	1	G	195 - 204
8	18	1	1	H	195 - 204
9	18	1	1	I	195 - 204
10	18	1	1	J	195 - 204
1	1	2	3	C	88 - 89
2	1	2	3	D	88 - 89
3	1	2	3	J	88 - 89
1	2	2	1	C	1050
2	2	2	1	D	1050
3	2	2	1	J	1050
1	1	3	3	A	88 - 89
2	1	3	3	B	88 - 89
3	1	3	3	E	88 - 89
4	1	3	3	F	88 - 89
5	1	3	3	G	88 - 89
6	1	3	3	H	88 - 89
7	1	3	3	I	88 - 89

NCS ensembles :

ID
1
2
3

NCS oper:

ID	Code	Matrix	Vector
1	given	(0.30753, 0.95082, 0.03693), (-0.94963, 0.30914, -0.05135), (-0.06024, -0.01928, 0.998)	-30.85419, 191.84033, 9.08305
2	given	(-0.81707, 0.57652, 0.00392), (-0.57487, -0.81417, -0.08163), (-0.04387, -0.06894, 0.99666)	143.5681, 278.20465, 13.17316
3	given	(-0.80711, -0.58775, -0.05585), (0.59033, -0.80483, -0.06132), (-0.00891, -0.08246, 0.99655)	279.30902, 141.01723, 10.57427
4	given	(0.30418, -0.95098, -0.05583), (0.95235, 0.30495, -0.00566), (0.02241, -0.05145, 0.99842)	192.34351, -30.88113, 3.21629
5	given	(0.5311, -0.84729, -0.00597), (-0.8473, -0.53105, -0.00765), (0.00331, 0.00912, -0.99995)	149.83546, 273.18561, 119.35348
6	given	(0.95835, 0.28024, 0.05498), (0.28098, -0.95969, -0.00609), (0.05106, 0.02129, -0.99847)	-30.80549, 191.30615, 112.41232
7	given	(0.01625, 0.99826, 0.05664), (0.99852, -0.01915, 0.05086), (0.05186, 0.05573, -0.9971)	-3.59586, -2.38266, 108.02975
8	given	(-0.94653, 0.32251, 0.00812), (0.32188, 0.9424, 0.09091), (0.02167, 0.08866, -0.99583)	187.86139, -36.61727, 107.92918
9	given	(-0.59412, -0.80419, -0.01768), (-0.80379, 0.59269, 0.05144), (-0.03089, 0.04478, -0.99852)	276.92996, 135.75629, 118.77214

#1: Protein	ACETYLCHOLINE-BINDING PROTEIN / ACH-BINDING PROTEIN / ACHBP Mass: 23862.523 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) LYMNAEA STAGNALIS (great pond snail) / Plasmid: PFASTBACI / Cell line (production host): SF9 / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: P58154
#2: Chemical	ChemComp-CCE / 2-[(AMINOCARBONYL)OXY]-N,N,N-TRIMETHYLETHANAMINIUM / CARBAMYL-CHOLINE Mass: 147.195 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₅N₂O₂
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 98 / Source method: isolated from a natural source / Formula: H₂O
Compound details	FUNCTION: BINDS TO ACETYLCHOLINE. MODULATES NEURONAL SYNAPTIC TRANSMISSION.

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Experiment

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

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Sample preparation

Crystal

Density Matthews: 2.4 Å³/Da / Density % sol: 44.2 %

Crystal grow

pH: 8 / Details: CAPS PH 10.5, AMMONIUM SULFATE

Crystal grow

*PLUS

Method: vapor diffusion, hanging drop

Components of the solutions

*PLUS

ID	Conc.	Common name	Crystal-ID	Sol-ID	Details
1	0.1 M	Tris	1	drop	pH8.0
2	0.8 mM	carbamylcholine	1	drop
3	10 mg/ml	AChBP	1	drop
4	2.0 M	ammonium sulfate	1	reservoir
5	0.1 M	CAPS	1	reservoir	pH10.5

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-4 / Wavelength: 0.9393
Detector	Type: ADSC CCD / Detector: CCD / Date: May 15, 2003
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9393 Å / Relative weight: 1
Reflection	Resolution: 2.5→50 Å / Num. obs: 80976 / % possible obs: 96 % / Observed criterion σ(I): 2.8 / Redundancy: 12.8 % / R_merge(I) obs: 0.123 / Net I/σ(I): 13
Reflection shell	Resolution: 2.5→2.59 Å / Redundancy: 5.3 % / R_merge(I) obs: 0.675 / Mean I/σ(I) obs: 2.8 / % possible all: 98
Reflection	PLUS Highest resolution: 2.5 Å / Lowest resolution: 50 Å / % possible obs: 96 % / Redundancy: 12.8 % / R_merge(I) obs*: 0.123
Reflection shell	PLUS % possible obs: 98 % / Mean I/σ(I) obs*: 2.8

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Processing

Software

Name	Version	Classification
REFMAC	5.1.24	refinement
MOSFLM		data reduction
SCALEPACK		data scaling
AMoRE		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1I9B

1i9b

Resolution: 2.5→12 Å / Cor.coef. F_o:F_c: 0.927 / Cor.coef. F_o:F_c free: 0.899 / SU B: 12.09 / SU ML: 0.264 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.744 / ESU R Free: 0.317 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.265	4015	5 %	RANDOM
R_work	0.227	-	-	-
obs	-	76092	96.3 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 17.76 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.46 Å²	0 Å²	0 Å²
2-	-	0.46 Å²	0 Å²
3-	-	-	-0.92 Å²

Refinement step

Cycle: LAST / Resolution: 2.5→12 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16360	0	30	98	16488

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.015	0.021	16767
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	14749
X-RAY DIFFRACTION	r_angle_refined_deg	1.46	1.935	22896
X-RAY DIFFRACTION	r_angle_other_deg	1.011	3	34374
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.874	5	2040
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	0.081	0.2	2613
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	18592
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	3340
X-RAY DIFFRACTION	r_nbd_refined	0.193	0.2	2628
X-RAY DIFFRACTION	r_nbd_other	0.253	0.2	16364
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other	0.085	0.2	10100
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.155	0.2	275
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	0.36	0.2	13
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.254	0.2	72
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.227	0.2	3
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	0.618	1.5	10300
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	1.19	2	16950
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.616	3	6467
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.823	4.5	5946
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

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-ID	Dom-ID	Auth asym-ID	Number	Type	Rms dev position (Å)	Weight position
1	1	A	2299	tight positional	0.04	0.05
1	2	B	2299	tight positional	0.05	0.05
1	3	C	2299	tight positional	0.04	0.05
1	4	D	2299	tight positional	0.04	0.05
1	5	E	2299	tight positional	0.03	0.05
1	6	F	2299	tight positional	0.04	0.05
1	7	G	2299	tight positional	0.03	0.05
1	8	H	2299	tight positional	0.04	0.05
1	9	I	2299	tight positional	0.04	0.05
1	10	J	2299	tight positional	0.04	0.05
2	1	C	35	tight positional	0.04	0.05
2	2	D	35	tight positional	0.03	0.05
2	3	J	35	tight positional	0.04	0.05
3	1	A	12	tight positional	0.04	0.05
3	2	B	12	tight positional	0.02	0.05
3	3	E	12	tight positional	0.03	0.05
3	4	F	12	tight positional	0.03	0.05
3	5	G	12	tight positional	0.03	0.05
3	6	H	12	tight positional	0.03	0.05
3	7	I	12	tight positional	0.02	0.05
1	1	A	132	loose positional	1.04	5
1	2	B	132	loose positional	0.61	5
1	3	C	132	loose positional	0.97	5
1	4	D	132	loose positional	0.83	5
1	5	E	132	loose positional	0.67	5
1	6	F	132	loose positional	0.67	5
1	7	G	132	loose positional	0.7	5
1	8	H	132	loose positional	0.84	5
1	9	I	132	loose positional	0.71	5
1	10	J	132	loose positional	0.88	5
2	1	C	18	loose positional	0.13	5
2	2	D	18	loose positional	0.13	5
2	3	J	18	loose positional	0.23	5
3	1	A	18	loose positional	0.3	5
3	2	B	18	loose positional	0.29	5
3	3	E	18	loose positional	0.17	5
3	4	F	18	loose positional	0.38	5
3	5	G	18	loose positional	0.24	5
3	6	H	18	loose positional	0.39	5
3	7	I	18	loose positional	0.3	5
1	1	A	2299	tight thermal	0.09	0.5
1	2	B	2299	tight thermal	0.09	0.5
1	3	C	2299	tight thermal	0.08	0.5
1	4	D	2299	tight thermal	0.09	0.5
1	5	E	2299	tight thermal	0.09	0.5
1	6	F	2299	tight thermal	0.09	0.5
1	7	G	2299	tight thermal	0.09	0.5
1	8	H	2299	tight thermal	0.09	0.5
1	9	I	2299	tight thermal	0.09	0.5
1	10	J	2299	tight thermal	0.09	0.5
2	1	C	35	tight thermal	0.08	0.5
2	2	D	35	tight thermal	0.08	0.5
2	3	J	35	tight thermal	0.07	0.5
3	1	A	12	tight thermal	0.17	0.5
3	2	B	12	tight thermal	0.08	0.5
3	3	E	12	tight thermal	0.07	0.5
3	4	F	12	tight thermal	0.11	0.5
3	5	G	12	tight thermal	0.07	0.5
3	6	H	12	tight thermal	0.11	0.5
3	7	I	12	tight thermal	0.11	0.5
1	1	A	132	loose thermal	1.42	10
1	2	B	132	loose thermal	1.22	10
1	3	C	132	loose thermal	1.61	10
1	4	D	132	loose thermal	1.41	10
1	5	E	132	loose thermal	2.27	10
1	6	F	132	loose thermal	1.1	10
1	7	G	132	loose thermal	1.53	10
1	8	H	132	loose thermal	1.74	10
1	9	I	132	loose thermal	1.6	10
1	10	J	132	loose thermal	1.96	10
2	1	C	18	loose thermal	1.08	10
2	2	D	18	loose thermal	3.11	10
2	3	J	18	loose thermal	2.12	10
3	1	A	18	loose thermal	1.07	10
3	2	B	18	loose thermal	1.36	10
3	3	E	18	loose thermal	1.41	10
3	4	F	18	loose thermal	2.43	10
3	5	G	18	loose thermal	1.37	10
3	6	H	18	loose thermal	4.28	10
3	7	I	18	loose thermal	2.15	10

LS refinement shell

Resolution: 2.5→2.56 Å / Total num. of bins used: 20 /

	R_factor	Num. reflection
R_free	0.36	272
R_work	0.31	5395

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	2.1865	-0.6826	-0.8826	2.1183	1.0973	5.1574	-0.1283	-0.3834	-0.2006	0.2946	0.0322	0.3955	0.3154	-0.0943	0.096	0.1165	-0.0155	0.1125	0.2337	0.095	0.2642	95.985	100.742	86.589
2	2.229	1.0159	0.605	2.1538	0.9264	2.8531	0.046	-0.5269	0.2536	0.1933	-0.0699	0.3143	0.0051	-0.3496	0.0239	0.1233	0.0442	0.0786	0.2698	-0.0805	0.234	97.631	127.405	87.771
3	1.7766	-0.0725	0.706	1.1672	-0.189	4.897	-0.0355	-0.2609	0.281	0.1258	0.0359	-0.1791	-0.2454	0.2046	-0.0005	0.1397	-0.0078	-0.0084	0.2202	-0.1453	0.2912	123.655	133.848	88.292
4	1.4819	-0.475	-0.0378	2.1171	-0.7094	4.715	-0.0445	-0.2876	-0.0134	0.1518	0.0839	-0.3648	-0.0398	0.1537	-0.0393	0.0632	0.01	-0.0833	0.2934	-0.0708	0.3124	137.751	111.16	87.698
5	2.4392	0.4076	-0.498	2.0252	-0.2736	3.5069	-0.0443	-0.4155	-0.4067	0.2029	0.1069	-0.1293	0.1861	0.2727	-0.0626	0.141	0.053	-0.0116	0.2321	0.1049	0.2572	120.898	90.73	86.631
6	2.5432	-0.0773	1.3306	1.8278	-0.5155	5.6955	-0.0292	0.2299	0.4548	-0.4472	0.1266	0.0314	-0.2782	0.1522	-0.0975	0.3747	-0.0429	0.0712	0.0801	0.0832	0.3011	114.967	137.65	34.044
7	1.8343	0.5255	0.2144	3.1534	1.3649	3.5964	0.0449	0.2295	0.1097	-0.6282	-0.0889	0.56	-0.4811	-0.1574	0.044	0.3329	0.0334	-0.1778	0.1236	0.0173	0.2631	94.15	121.058	33.023
8	2.4194	-0.3821	-1.0028	2.1341	1.0272	4.1776	-0.0641	0.2436	-0.4843	-0.4036	0.0033	0.1538	0.0951	-0.1657	0.0607	0.3481	-0.0599	-0.0747	0.0613	-0.0973	0.2711	103.417	95.92	32.33
9	2.6248	0.4821	-0.8417	1.7008	-0.4497	3.086	-0.1016	0.0993	-0.4376	-0.4761	0.0839	-0.3076	0.3396	-0.0374	0.0177	0.3499	0.0024	0.1863	0.1333	-0.1163	0.3052	130.192	97.093	32.745
10	1.1521	-0.1493	0.1563	2.6502	-0.6639	3.3175	-0.0379	0.165	0.1994	-0.3256	0.031	-0.4605	-0.209	0.2915	0.0068	0.2459	-0.0667	0.2182	0.1713	-0.0301	0.3429	137.272	122.887	33.907

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 205
2	X-RAY DIFFRACTION	2	B	1 - 205
3	X-RAY DIFFRACTION	3	C	1 - 205
4	X-RAY DIFFRACTION	3	C	1206
5	X-RAY DIFFRACTION	4	D	1 - 205
6	X-RAY DIFFRACTION	4	D	1206
7	X-RAY DIFFRACTION	5	E	1 - 205
8	X-RAY DIFFRACTION	6	F	1 - 205
9	X-RAY DIFFRACTION	7	G	1 - 205
10	X-RAY DIFFRACTION	8	H	1 - 205
11	X-RAY DIFFRACTION	9	I	1 - 205
12	X-RAY DIFFRACTION	10	J	1 - 205
13	X-RAY DIFFRACTION	10	J	1206

Refinement

*PLUS

Highest resolution: 2.5 Å / Lowest resolution: 12 Å / R_factor R_free: 0.264

Solvent computation

*PLUS

Displacement parameters

*PLUS

Refine LS restraints

*PLUS

Refine-ID	Type	Dev ideal
X-RAY DIFFRACTION	r_bond_d	0.015
X-RAY DIFFRACTION	r_angle_d
X-RAY DIFFRACTION	r_angle_deg	1.46

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