PDB-3gua: Sulfates bound in the vestibule of AChBP

ID or keywords:

Entry

Database: PDB / ID: 3gua

Title

Sulfates bound in the vestibule of AChBP

Components

Soluble acetylcholine receptor

Keywords

CHOLINE-BINDING PROTEIN / ion channel / ion selectivity / ion filter / Receptor

Function / homology

Function and homology information

extracellular ligand-gated monoatomic ion channel activity / transmembrane signaling receptor activity / membrane / identical protein binding
Similarity search - Function

Biological species

Aplysia californica (California sea hare)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 3.1 Å

Authors

Hansen, S.B. / Taylor, P.

Citation

Journal: J.Biol.Chem. / Year: 2008
Title: An Ion Selectivity Filter in the Extracellular Domain of Cys-loop Receptors Reveals Determinants for Ion Conductance
Authors: Hansen, S.B. / Wang, H.L. / Taylor, P. / Sine, S.M.

History

Deposition	Mar 28, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 14, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Sep 10, 2014	Group: Database references
Revision 1.3	Nov 1, 2017	Group: Refinement description / Category: software
Revision 1.4	Nov 6, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_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_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3gua.cif.gz	433 KB	Display	PDBx/mmCIF format
PDB format	pdb3gua.ent.gz	355.8 KB	Display	PDB format
PDBx/mmJSON format	3gua.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/gu/3gua ftp://data.pdbj.org/pub/pdb/validation_reports/gu/3gua	HTTPS FTP

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Related structure data

Similar structure data	2byn-d 3t4m-2 2ph9-d 4xhe-1 3pmz-1 2x00-d 3sh1-1 5brx-2 3sh1-2 4xhe-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	#191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (4) #71 - Nov 2005 Acetylcholine Receptor similarity (4)

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

249 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
125 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
125 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	98.428, 98.428, 265.568
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	76
Space group name H-M	P4₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Refine code	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	ARG	ARG	VAL	VAL	1	A	A	16 - 185	25 - 194
2	1	1	ARG	ARG	VAL	VAL	1	D	D	16 - 185	25 - 194
3	1	1	ARG	ARG	VAL	VAL	1	H	H	16 - 185	25 - 194
4	1	1	ARG	ARG	VAL	VAL	1	J	J	16 - 185	25 - 194
1	2	1	VAL	VAL	GLU	GLU	1	A	A	198 - 206	207 - 215
2	2	1	VAL	VAL	GLU	GLU	1	D	D	198 - 206	207 - 215
3	2	1	VAL	VAL	GLU	GLU	1	H	H	198 - 206	207 - 215
4	2	1	VAL	VAL	GLU	GLU	1	J	J	198 - 206	207 - 215
1	3	1	ASP	ASP	ASN	ASN	3	A	A	-8 - 15	1 - 24
2	3	1	ASP	ASP	ASN	ASN	3	D	D	-8 - 15	1 - 24
3	3	1	ASP	ASP	ASN	ASN	3	H	H	-8 - 15	1 - 24
4	3	1	ASP	ASP	ASN	ASN	3	J	J	-8 - 15	1 - 24
1	1	2	ARG	ARG	GLU	GLU	1	B	B	16 - 56	25 - 65
2	1	2	ARG	ARG	GLU	GLU	1	C	C	16 - 56	25 - 65
3	1	2	ARG	ARG	GLU	GLU	1	I	I	16 - 56	25 - 65
4	1	2	ARG	ARG	GLU	GLU	1	E	E	16 - 56	25 - 65
5	1	2	ARG	ARG	GLU	GLU	1	F	F	16 - 56	25 - 65
6	1	2	ARG	ARG	GLU	GLU	1	G	G	16 - 56	25 - 65
1	2	2	VAL	VAL	GLU	GLU	1	B	B	198 - 206	207 - 215
2	2	2	VAL	VAL	GLU	GLU	1	C	C	198 - 206	207 - 215
3	2	2	VAL	VAL	GLU	GLU	1	I	I	198 - 206	207 - 215
4	2	2	VAL	VAL	GLU	GLU	1	E	E	198 - 206	207 - 215
5	2	2	VAL	VAL	GLU	GLU	1	F	F	198 - 206	207 - 215
6	2	2	VAL	VAL	GLU	GLU	1	G	G	198 - 206	207 - 215
1	3	2	ASP	ASP	PRO	PRO	3	B	B	-8 - 18	1 - 27
2	3	2	ASP	ASP	PRO	PRO	3	C	C	-8 - 18	1 - 27
3	3	2	ASP	ASP	PRO	PRO	3	I	I	-8 - 18	1 - 27
4	3	2	ASP	ASP	PRO	PRO	3	E	E	-8 - 18	1 - 27
5	3	2	ASP	ASP	PRO	PRO	3	F	F	-8 - 18	1 - 27
6	3	2	ASP	ASP	PRO	PRO	3	G	G	-8 - 18	1 - 27
1	4	2	GLN	GLN	VAL	VAL	1	B	B	58 - 185	67 - 194
2	4	2	GLN	GLN	VAL	VAL	1	C	C	58 - 185	67 - 194
3	4	2	GLN	GLN	VAL	VAL	1	I	I	58 - 185	67 - 194
4	4	2	GLN	GLN	VAL	VAL	1	E	E	58 - 185	67 - 194
5	4	2	GLN	GLN	VAL	VAL	1	F	F	58 - 185	67 - 194
6	4	2	GLN	GLN	VAL	VAL	1	G	G	58 - 185	67 - 194
1	1	3	ARG	ARG	VAL	VAL	1	C	C	16 - 185	25 - 194
2	1	3	ARG	ARG	VAL	VAL	1	G	G	16 - 185	25 - 194
3	1	3	ARG	ARG	VAL	VAL	1	B	B	16 - 185	25 - 194
4	1	3	ARG	ARG	VAL	VAL	1	I	I	16 - 185	25 - 194
1	2	3	VAL	VAL	GLU	GLU	1	C	C	198 - 206	207 - 215
2	2	3	VAL	VAL	GLU	GLU	1	G	G	198 - 206	207 - 215
3	2	3	VAL	VAL	GLU	GLU	1	B	B	198 - 206	207 - 215
4	2	3	VAL	VAL	GLU	GLU	1	I	I	198 - 206	207 - 215
1	3	3	ASP	ASP	ASN	ASN	5	C	C	-8 - 15	1 - 24
2	3	3	ASP	ASP	ASN	ASN	5	G	G	-8 - 15	1 - 24
3	3	3	ASP	ASP	ASN	ASN	5	B	B	-8 - 15	1 - 24
4	3	3	ASP	ASP	ASN	ASN	5	I	I	-8 - 15	1 - 24
1	1	4	ARG	ARG	VAL	VAL	1	D	D	16 - 185	25 - 194
2	1	4	ARG	ARG	VAL	VAL	1	H	H	16 - 185	25 - 194
3	1	4	ARG	ARG	VAL	VAL	1	J	J	16 - 185	25 - 194
4	1	4	ARG	ARG	VAL	VAL	1	A	A	16 - 185	25 - 194
1	2	4	VAL	VAL	GLU	GLU	1	D	D	198 - 206	207 - 215
2	2	4	VAL	VAL	GLU	GLU	1	H	H	198 - 206	207 - 215
3	2	4	VAL	VAL	GLU	GLU	1	J	J	198 - 206	207 - 215
4	2	4	VAL	VAL	GLU	GLU	1	A	A	198 - 206	207 - 215
1	3	4	ASP	ASP	ASN	ASN	3	D	D	-8 - 15	1 - 24
2	3	4	ASP	ASP	ASN	ASN	3	H	H	-8 - 15	1 - 24
3	3	4	ASP	ASP	ASN	ASN	3	J	J	-8 - 15	1 - 24
4	3	4	ASP	ASP	ASN	ASN	3	A	A	-8 - 15	1 - 24
1	1	5	ARG	ARG	TRP	TRP	1	E	E	16 - 67	25 - 76
2	1	5	ARG	ARG	TRP	TRP	1	I	I	16 - 67	25 - 76
1	2	5	PRO	PRO	VAL	VAL	1	E	E	69 - 185	78 - 194
2	2	5	PRO	PRO	VAL	VAL	1	I	I	69 - 185	78 - 194
1	3	5	VAL	VAL	GLU	GLU	1	E	E	198 - 206	207 - 215
2	3	5	VAL	VAL	GLU	GLU	1	I	I	198 - 206	207 - 215
1	4	5	ASP	ASP	ASN	ASN	3	E	E	-8 - 15	1 - 24
2	4	5	ASP	ASP	ASN	ASN	3	I	I	-8 - 15	1 - 24
1	1	6	ARG	ARG	GLU	GLU	1	F	F	16 - 56	25 - 65
2	1	6	ARG	ARG	GLU	GLU	1	B	B	16 - 56	25 - 65
1	2	6	GLN	GLN	ASP	ASP	1	F	F	58 - 161	67 - 170
2	2	6	GLN	GLN	ASP	ASP	1	B	B	58 - 161	67 - 170
1	3	6	VAL	VAL	VAL	VAL	1	F	F	163 - 185	172 - 194
2	3	6	VAL	VAL	VAL	VAL	1	B	B	163 - 185	172 - 194
1	4	6	VAL	VAL	GLU	GLU	1	F	F	198 - 206	207 - 215
2	4	6	VAL	VAL	GLU	GLU	1	B	B	198 - 206	207 - 215
1	5	6	ASP	ASP	ASN	ASN	3	F	F	-8 - 15	1 - 24
2	5	6	ASP	ASP	ASN	ASN	3	B	B	-8 - 15	1 - 24
1	1	7	ARG	ARG	VAL	VAL	1	G	G	16 - 185	25 - 194
2	1	7	ARG	ARG	VAL	VAL	1	C	C	16 - 185	25 - 194
1	2	7	VAL	VAL	GLU	GLU	1	G	G	198 - 206	207 - 215
2	2	7	VAL	VAL	GLU	GLU	1	C	C	198 - 206	207 - 215
1	3	7	ASP	ASP	ASN	ASN	3	G	G	-8 - 15	1 - 24
2	3	7	ASP	ASP	ASN	ASN	3	C	C	-8 - 15	1 - 24
1	1	8	ARG	ARG	GLU	GLU	1	H	H	16 - 56	25 - 65
2	1	8	ARG	ARG	GLU	GLU	1	H	H	16 - 56	25 - 65
3	1	8	ARG	ARG	GLU	GLU	1	D	D	16 - 56	25 - 65
4	1	8	ARG	ARG	GLU	GLU	1	E	E	16 - 56	25 - 65
1	2	8	TRP	TRP	ASP	ASP	1	H	H	60 - 161	69 - 170
2	2	8	TRP	TRP	ASP	ASP	1	H	H	60 - 161	69 - 170
3	2	8	TRP	TRP	ASP	ASP	1	D	D	60 - 161	69 - 170
4	2	8	TRP	TRP	ASP	ASP	1	E	E	60 - 161	69 - 170
1	3	8	VAL	VAL	VAL	VAL	1	H	H	163 - 185	172 - 194
2	3	8	VAL	VAL	VAL	VAL	1	H	H	163 - 185	172 - 194
3	3	8	VAL	VAL	VAL	VAL	1	D	D	163 - 185	172 - 194
4	3	8	VAL	VAL	VAL	VAL	1	E	E	163 - 185	172 - 194
1	4	8	VAL	VAL	GLU	GLU	1	H	H	198 - 206	207 - 215
2	4	8	VAL	VAL	GLU	GLU	1	H	H	198 - 206	207 - 215
3	4	8	VAL	VAL	GLU	GLU	1	D	D	198 - 206	207 - 215
4	4	8	VAL	VAL	GLU	GLU	1	E	E	198 - 206	207 - 215
1	5	8	ASP	ASP	ASN	ASN	3	H	H	-8 - 15	1 - 24
2	5	8	ASP	ASP	ASN	ASN	3	H	H	-8 - 15	1 - 24
3	5	8	ASP	ASP	ASN	ASN	3	D	D	-8 - 15	1 - 24
4	5	8	ASP	ASP	ASN	ASN	3	E	E	-8 - 15	1 - 24
1	1	9	ARG	ARG	VAL	VAL	1	I	I	16 - 185	25 - 194
2	1	9	ARG	ARG	VAL	VAL	1	E	E	16 - 185	25 - 194
3	1	9	ARG	ARG	VAL	VAL	1	D	D	16 - 185	25 - 194
4	1	9	ARG	ARG	VAL	VAL	1	H	H	16 - 185	25 - 194
1	2	9	VAL	VAL	GLU	GLU	1	I	I	198 - 206	207 - 215
2	2	9	VAL	VAL	GLU	GLU	1	E	E	198 - 206	207 - 215
3	2	9	VAL	VAL	GLU	GLU	1	D	D	198 - 206	207 - 215
4	2	9	VAL	VAL	GLU	GLU	1	H	H	198 - 206	207 - 215
1	3	9	ASP	ASP	ASN	ASN	5	I	I	-8 - 15	1 - 24
2	3	9	ASP	ASP	ASN	ASN	5	E	E	-8 - 15	1 - 24
3	3	9	ASP	ASP	ASN	ASN	5	D	D	-8 - 15	1 - 24
4	3	9	ASP	ASP	ASN	ASN	5	H	H	-8 - 15	1 - 24
1	1	10	ARG	ARG	VAL	VAL	1	J	J	16 - 185	25 - 194
2	1	10	ARG	ARG	VAL	VAL	1	A	A	16 - 185	25 - 194
1	2	10	VAL	VAL	GLU	GLU	1	J	J	198 - 206	207 - 215
2	2	10	VAL	VAL	GLU	GLU	1	A	A	198 - 206	207 - 215
1	3	10	ASP	ASP	ASN	ASN	5	J	J	-8 - 15	1 - 24
2	3	10	ASP	ASP	ASN	ASN	5	A	A	-8 - 15	1 - 24

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10

#1: Protein	Soluble acetylcholine receptor Mass: 24727.484 Da / Num. of mol.: 10 / Fragment: sequence database residues 18-225 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Aplysia californica (California sea hare) Cell line: EMBRYONIC KIDNEY CELLS / Production host: HOMO SAPIENS (human) / References: UniProt: Q8WSF8
#2: Chemical	... ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 293 / Source method: isolated from a natural source / Formula: H₂O
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: 2.6 Å³/Da / Density % sol: 52.71 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: .1 ul protein (10mg/ml tris buffered saline) and .1ul reservoir solution (1.26M ammonium sulfate, and 0.1M cacodylate), pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 295 K
Diffraction source	Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 17, 2006
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 3.08→50 Å / Num. all: 46364 / Num. obs: 46364 / % possible obs: 100 % / Observed criterion σ(F): 6.3 / Observed criterion σ(I): 4 / Redundancy: 6.3 % / B_iso Wilson estimate: 64 Å² / R_merge(I) obs: 0.131 / Χ²: 1.032 / Net I/σ(I): 14.264
Reflection shell	Resolution: 3.08→3.19 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.488 / Mean I/σ(I) obs: 0.143 / Num. unique all: 4638 / R_sym value: 0.131 / Χ²: 1.012 / % possible all: 100

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
AMoRE		phasing
REFMAC		refinement
PDB_EXTRACT	3.006	data extraction
HKL-2000		data collection

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.1→49.21 Å / Cor.coef. F_o:F_c: 0.915 / Cor.coef. F_o:F_c free: 0.881 / WR_factor R_free: 0.245 / WR_factor R_work: 0.206 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.81 / SU B: 49.269 / SU ML: 0.388 / SU R Cruickshank DPI: 0.433 / SU R_free: 0.511 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 2 / ESU R Free: 0.506 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25	2312	5.1 %	RANDOM
R_work	0.212	-	-	-
obs	0.214	45571	99.97 %	-
all	-	46364	-	-

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 max: 89.77 Å² / B_iso mean: 50.036 Å² / B_iso min: 2 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.12 Å²	0 Å²	0 Å²
2-	-	-0.12 Å²	0 Å²
3-	-	-	0.23 Å²

Refinement step

Cycle: LAST / Resolution: 3.1→49.21 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	17346	0	105	293	17744

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	17870
X-RAY DIFFRACTION	r_angle_refined_deg	1.441	1.956	24374
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.105	5	2158
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.089	24.665	866
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.109	15	2904
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	23.439	15	98
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	2678
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	13700
X-RAY DIFFRACTION	r_nbd_refined	0.225	0.2	7288
X-RAY DIFFRACTION	r_nbtor_refined	0.315	0.2	12127
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.158	0.2	666
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.356	0.2	105
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.448	0.2	13
X-RAY DIFFRACTION	r_mcbond_it	0.493	1.5	11020
X-RAY DIFFRACTION	r_mcangle_it	0.831	2	17754
X-RAY DIFFRACTION	r_scbond_it	0.984	3	7739
X-RAY DIFFRACTION	r_scangle_it	1.659	4.5	6620

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	1506	TIGHT POSITIONAL	0.06	0.05
1	2	D	1506	TIGHT POSITIONAL	0.03	0.05
1	3	H	1506	TIGHT POSITIONAL	0.03	0.05
1	4	J	1506	TIGHT POSITIONAL	0.04	0.05
1	1	A	101	LOOSE POSITIONAL	0.59	5
1	2	D	101	LOOSE POSITIONAL	0.48	5
1	3	H	101	LOOSE POSITIONAL	0.5	5
1	4	J	101	LOOSE POSITIONAL	0.47	5
1	1	A	1506	TIGHT THERMAL	0.05	0.5
1	2	D	1506	TIGHT THERMAL	0.04	0.5
1	3	H	1506	TIGHT THERMAL	0.05	0.5
1	4	J	1506	TIGHT THERMAL	0.05	0.5
1	1	A	101	LOOSE THERMAL	1.03	10
1	2	D	101	LOOSE THERMAL	1.12	10
1	3	H	101	LOOSE THERMAL	1.2	10
1	4	J	101	LOOSE THERMAL	1.47	10
2	1	B	1509	TIGHT POSITIONAL	0.03	0.05
2	2	C	1509	TIGHT POSITIONAL	0.04	0.05
2	3	I	1509	TIGHT POSITIONAL	0.04	0.05
2	4	E	1509	TIGHT POSITIONAL	0.05	0.05
2	5	F	1509	TIGHT POSITIONAL	0.07	0.05
2	6	G	1509	TIGHT POSITIONAL	0.03	0.05
2	1	B	113	LOOSE POSITIONAL	0.85	5
2	2	C	113	LOOSE POSITIONAL	0.63	5
2	3	I	113	LOOSE POSITIONAL	0.55	5
2	4	E	113	LOOSE POSITIONAL	0.56	5
2	5	F	113	LOOSE POSITIONAL	0.78	5
2	6	G	113	LOOSE POSITIONAL	0.56	5
2	1	B	1509	TIGHT THERMAL	0.07	0.5
2	2	C	1509	TIGHT THERMAL	0.07	0.5
2	3	I	1509	TIGHT THERMAL	0.05	0.5
2	4	E	1509	TIGHT THERMAL	0.21	0.5
2	5	F	1509	TIGHT THERMAL	0.08	0.5
2	6	G	1509	TIGHT THERMAL	0.07	0.5
2	1	B	113	LOOSE THERMAL	0.78	10
2	2	C	113	LOOSE THERMAL	0.69	10
2	3	I	113	LOOSE THERMAL	0.63	10
2	4	E	113	LOOSE THERMAL	1.17	10
2	5	F	113	LOOSE THERMAL	1.12	10
2	6	G	113	LOOSE THERMAL	0.82	10
3	1	C	1414	TIGHT POSITIONAL	0.03	0.05
3	2	G	1414	TIGHT POSITIONAL	0.02	0.05
3	3	B	1414	TIGHT POSITIONAL	0.03	0.05
3	4	I	1414	TIGHT POSITIONAL	0.04	0.05
3	1	C	92	MEDIUM POSITIONAL	0.03	0.5
3	2	G	92	MEDIUM POSITIONAL	0.03	0.5
3	3	B	92	MEDIUM POSITIONAL	0.05	0.5
3	4	I	92	MEDIUM POSITIONAL	0.04	0.5
3	1	C	101	LOOSE POSITIONAL	0.59	5
3	2	G	101	LOOSE POSITIONAL	0.48	5
3	3	B	101	LOOSE POSITIONAL	0.92	5
3	4	I	101	LOOSE POSITIONAL	0.56	5
3	1	C	1414	TIGHT THERMAL	0.03	0.5
3	2	G	1414	TIGHT THERMAL	0.03	0.5
3	3	B	1414	TIGHT THERMAL	0.04	0.5
3	4	I	1414	TIGHT THERMAL	0.07	0.5
3	1	C	92	MEDIUM THERMAL	0.08	2
3	2	G	92	MEDIUM THERMAL	0.08	2
3	3	B	92	MEDIUM THERMAL	0.09	2
3	4	I	92	MEDIUM THERMAL	0.23	2
3	1	C	101	LOOSE THERMAL	0.57	10
3	2	G	101	LOOSE THERMAL	0.68	10
3	3	B	101	LOOSE THERMAL	0.71	10
3	4	I	101	LOOSE THERMAL	0.81	10
4	1	D	1506	TIGHT POSITIONAL	0.03	0.05
4	2	H	1506	TIGHT POSITIONAL	0.03	0.05
4	3	J	1506	TIGHT POSITIONAL	0.04	0.05
4	4	A	1506	TIGHT POSITIONAL	0.06	0.05
4	1	D	101	LOOSE POSITIONAL	0.48	5
4	2	H	101	LOOSE POSITIONAL	0.5	5
4	3	J	101	LOOSE POSITIONAL	0.47	5
4	4	A	101	LOOSE POSITIONAL	0.59	5
4	1	D	1506	TIGHT THERMAL	0.04	0.5
4	2	H	1506	TIGHT THERMAL	0.05	0.5
4	3	J	1506	TIGHT THERMAL	0.05	0.5
4	4	A	1506	TIGHT THERMAL	0.05	0.5
4	1	D	101	LOOSE THERMAL	1.12	10
4	2	H	101	LOOSE THERMAL	1.2	10
4	3	J	101	LOOSE THERMAL	1.47	10
4	4	A	101	LOOSE THERMAL	1.03	10
5	1	E	1502	TIGHT POSITIONAL	0.03	0.05
5	1	E	105	LOOSE POSITIONAL	0.36	5
5	1	E	1502	TIGHT THERMAL	0.09	0.5
5	1	E	105	LOOSE THERMAL	0.47	10
6	1	F	1492	TIGHT POSITIONAL	0.04	0.05
6	1	F	105	LOOSE POSITIONAL	0.64	5
6	1	F	1492	TIGHT THERMAL	0.02	0.5
6	1	F	105	LOOSE THERMAL	0.75	10
7	1	G	1506	TIGHT POSITIONAL	0.02	0.05
7	1	G	101	LOOSE POSITIONAL	0.31	5
7	1	G	1506	TIGHT THERMAL	0.01	0.5
7	1	G	101	LOOSE THERMAL	0.38	10
8	1	H	1468	TIGHT POSITIONAL	0.01	0.05
8	1	H	1468	TIGHT POSITIONAL	0.01	0.05
8	3	D	1468	TIGHT POSITIONAL	0.03	0.05
8	4	E	1468	TIGHT POSITIONAL	0.04	0.05
8	1	H	101	LOOSE POSITIONAL	0.33	5
8	1	H	101	LOOSE POSITIONAL	0.33	5
8	3	D	101	LOOSE POSITIONAL	0.45	5
8	4	E	101	LOOSE POSITIONAL	0.65	5
8	1	H	1468	TIGHT THERMAL	0.09	0.5
8	1	H	1468	TIGHT THERMAL	0.09	0.5
8	3	D	1468	TIGHT THERMAL	0.11	0.5
8	4	E	1468	TIGHT THERMAL	0.29	0.5
8	1	H	101	LOOSE THERMAL	0.54	10
8	1	H	101	LOOSE THERMAL	0.54	10
8	3	D	101	LOOSE THERMAL	0.68	10
8	4	E	101	LOOSE THERMAL	1.59	10
9	1	I	1414	TIGHT POSITIONAL	0.04	0.05
9	2	E	1414	TIGHT POSITIONAL	0.03	0.05
9	3	D	1414	TIGHT POSITIONAL	0.04	0.05
9	4	H	1414	TIGHT POSITIONAL	0.03	0.05
9	1	I	92	MEDIUM POSITIONAL	0.11	0.5
9	2	E	92	MEDIUM POSITIONAL	0.05	0.5
9	3	D	92	MEDIUM POSITIONAL	0.08	0.5
9	4	H	92	MEDIUM POSITIONAL	0.08	0.5
9	1	I	101	LOOSE POSITIONAL	0.52	5
9	2	E	101	LOOSE POSITIONAL	0.54	5
9	3	D	101	LOOSE POSITIONAL	0.46	5
9	4	H	101	LOOSE POSITIONAL	0.54	5
9	1	I	1414	TIGHT THERMAL	0.11	0.5
9	2	E	1414	TIGHT THERMAL	0.05	0.5
9	3	D	1414	TIGHT THERMAL	0.08	0.5
9	4	H	1414	TIGHT THERMAL	0.08	0.5
9	1	I	92	MEDIUM THERMAL	1.24	2
9	2	E	92	MEDIUM THERMAL	0.59	2
9	3	D	92	MEDIUM THERMAL	0.96	2
9	4	H	92	MEDIUM THERMAL	0.87	2
9	1	I	101	LOOSE THERMAL	1.46	10
9	2	E	101	LOOSE THERMAL	1.01	10
9	3	D	101	LOOSE THERMAL	1.24	10
9	4	H	101	LOOSE THERMAL	1.15	10
10	1	J	1414	TIGHT POSITIONAL	0.04	0.05
10	1	J	96	MEDIUM POSITIONAL	0.01	0.5
10	1	J	105	LOOSE POSITIONAL	0.38	5
10	1	J	1414	TIGHT THERMAL	0.01	0.5
10	1	J	96	MEDIUM THERMAL	0.03	2
10	1	J	105	LOOSE THERMAL	0.59	10

LS refinement shell

Resolution: 3.1→3.18 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.332	165	-
R_work	0.273	3175	-
all	-	3340	-
obs	-	294191	100 %

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	2.6719	0.9956	0.6082	2.9139	0.2325	1.3069	-0.0465	0.2297	-0.179	-0.028	0.1494	-0.1008	0.1275	0.0754	-0.1029	-0.2067	0.0785	0.0374	-0.1313	-0.088	-0.2193	18.293	-32.8638	-9.703
2	3.7919	0.9935	-0.3927	2.4583	0.2551	1.5636	-0.0196	0.2522	-0.1378	-0.3796	0.0028	0.1	-0.0926	-0.0126	0.0168	-0.0081	0.0789	-0.1029	-0.184	0.0353	-0.2954	-0.8344	-18.5729	-21.4243
3	2.7622	0.8166	-1.2416	2.2401	-0.4719	2.7783	-0.0695	0.1917	0.0748	-0.2902	-0.0284	0.2975	-0.2187	-0.3616	0.098	-0.0423	0.1468	-0.1638	-0.2384	-0.0507	-0.1634	-10.5701	-1.5769	-3.0321
4	1.9225	0.8608	-0.805	3.3127	-1.184	2.4252	-0.0121	-0.1261	0.0706	0.0679	0.0325	0.1222	-0.0089	-0.0845	-0.0204	-0.1851	0.0533	-0.0927	-0.2746	-0.1162	-0.2308	2.6804	-5.7253	19.7675
5	1.4254	1.2125	-0.3099	4.7281	-0.0848	1.7118	0.0063	-0.1226	-0.1816	0.3238	-0.0141	-0.1928	-0.0472	0.0693	0.0078	-0.2726	0.0835	-0.1134	-0.1862	-0.0377	-0.1435	20.6876	-24.9788	15.6867
6	2.445	1.0447	0.4284	4.1292	-0.3093	1.3692	-0.0143	-0.3379	0.0546	0.2793	0.0232	-0.1317	0.0153	-0.1206	-0.0089	-0.1771	0.0662	0.0478	-0.016	-0.1105	-0.3036	-30.8345	-48.4644	37.1881
7	2.1771	0.8308	-0.5451	2.7002	-1.2102	2.8326	-0.0169	-0.3454	0.3461	0.1654	-0.0947	0.0667	-0.3283	-0.1617	0.1117	-0.244	0.1305	-0.0595	-0.0417	-0.1718	-0.136	-47.5125	-38.5142	18.7389
8	3.3694	0.8401	-1.1997	1.9703	-0.7377	2.3024	0.0318	0.0949	0.1031	-0.1073	-0.0484	0.039	-0.0954	-0.034	0.0166	-0.2597	0.0437	-0.1095	-0.1938	-0.0974	-0.2358	-43.4923	-51.8855	-4.0369
9	4.6257	1.2618	0.0428	1.6028	-0.3125	1.8877	0.0031	0.2992	-0.2161	-0.118	-0.0049	-0.1545	0.1126	0.0079	0.0018	-0.1731	0.079	-0.0279	-0.3097	-0.11	-0.1579	-24.2457	-69.9192	0.0402
10	2.7002	1.0124	0.3216	2.5988	0.7126	1.5361	0.0887	-0.0848	-0.0955	0.2039	-0.0224	-0.1622	0.0934	0.1571	-0.0663	-0.1441	0.0753	-0.0852	-0.2205	0.0259	-0.2195	-16.3802	-67.5191	25.5257
11	0.0921	0.0533	-0.0303	0.0677	-0.0223	0.3065	0.043	0.0551	-0.0294	0.041	-0.0288	-0.0518	-0.0455	-0.0931	-0.0142	0.0557	0.0778	-0.0292	0.0861	-0.0577	0.0886	-14.5566	-38.4676	7.2022

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-8 - 208
2	X-RAY DIFFRACTION	2	B	-8 - 207
3	X-RAY DIFFRACTION	3	C	-8 - 208
4	X-RAY DIFFRACTION	4	D	-8 - 208
5	X-RAY DIFFRACTION	5	E	-8 - 208
6	X-RAY DIFFRACTION	6	F	-8 - 208
7	X-RAY DIFFRACTION	7	G	-8 - 207
8	X-RAY DIFFRACTION	8	H	-8 - 208
9	X-RAY DIFFRACTION	9	I	-8 - 208
10	X-RAY DIFFRACTION	10	J	-8 - 208
11	X-RAY DIFFRACTION	11	H	209 - 503

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