PDB-4ab7: Crystal structure of a tetrameric acetylglutamate kinase from Sac...

ID or keywords:

Entry

Database: PDB / ID: 4ab7

Title

Crystal structure of a tetrameric acetylglutamate kinase from Saccharomyces cerevisiae complexed with its substrate N- acetylglutamate

Components

PROTEIN ARG5,6, MITOCHONDRIAL

Keywords

TRANSFERASE / ARGININE BIOSYNTHESIS / AMINO ACID KINASE DOMAIN / GCN5-RELATED ACETYLTRANSFERASE / GNAT / DUF619

Function / homology

Function and homology information

Urea cycle / ornithine biosynthetic process / N-acetyl-gamma-glutamyl-phosphate reductase / N-acetyl-gamma-glutamyl-phosphate reductase activity / acetylglutamate kinase / acetylglutamate kinase activity / L-arginine biosynthetic process / NADP+ binding / NAD binding / mitochondrial matrix ...
Similarity search - Function

Biological species

SACCHAROMYCES CEREVISIAE (brewer's yeast)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.25 Å

Authors

de Cima, S. / Gil-Ortiz, F. / Crabeel, M. / Fita, I. / Rubio, V.

Citation

Journal: Plos One / Year: 2012
Title: Insight on an Arginine Synthesis Metabolon from the Tetrameric Structure of Yeast Acetylglutamate Kinase
Authors: De Cima, S. / Gil-Ortiz, F. / Crabeel, M. / Fita, I. / Rubio, V.

History

Deposition	Dec 7, 2011	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	May 2, 2012	Provider: repository / Type: Initial release
Revision 1.1	May 9, 2012	Group: Other
Revision 1.2	May 8, 2019	Group: Data collection / Experimental preparation / Other Category: exptl_crystal_grow / pdbx_database_proc / pdbx_database_status Item: _exptl_crystal_grow.method / _pdbx_database_status.recvd_author_approval
Revision 1.3	May 15, 2019	Group: Data collection / Experimental preparation / Category: exptl_crystal_grow / Item: _exptl_crystal_grow.temp
Revision 1.4	Dec 20, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_ncs_dom_lim / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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 / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Remark 650

HELIX DETERMINATION METHOD: AUTHOR PROVIDED.

Remark 700

SHEET DETERMINATION METHOD: AUTHOR PROVIDED.

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4ab7.cif.gz	1.3 MB	Display	PDBx/mmCIF format
PDB format	pdb4ab7.ent.gz	1.1 MB	Display	PDB format
PDBx/mmJSON format	4ab7.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	4ab7_validation.pdf.gz	538 KB	Display	wwPDB validaton report
Full document	4ab7_full_validation.pdf.gz	647.4 KB	Display
Data in XML	4ab7_validation.xml.gz	124 KB	Display
Data in CIF	4ab7_validation.cif.gz	164.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ab/4ab7 ftp://data.pdbj.org/pub/pdb/validation_reports/ab/4ab7	HTTPS FTP

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Related structure data

Related structure data	3zzfC 3zzgC 3zzhC 3zziSC C: citing same article (ref.) S: Starting model for refinement
Similar structure data	3zzi-1 3s6g-d 3s6k-1 3zzi-2 5zal-d 6905 2z0j-d 3e8k-d 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	#215 - Nov 2017 Aspartate Transcarbamoylase similarity (1)

Deposited unit

A: PROTEIN ARG5,6, MITOCHONDRIAL

B: PROTEIN ARG5,6, MITOCHONDRIAL

C: PROTEIN ARG5,6, MITOCHONDRIAL

D: PROTEIN ARG5,6, MITOCHONDRIAL

E: PROTEIN ARG5,6, MITOCHONDRIAL

F: PROTEIN ARG5,6, MITOCHONDRIAL

G: PROTEIN ARG5,6, MITOCHONDRIAL

H: PROTEIN ARG5,6, MITOCHONDRIAL

hetero molecules

411 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: PROTEIN ARG5,6, MITOCHONDRIAL

B: PROTEIN ARG5,6, MITOCHONDRIAL

C: PROTEIN ARG5,6, MITOCHONDRIAL

D: PROTEIN ARG5,6, MITOCHONDRIAL

hetero molecules

defined by author&software
206 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: PROTEIN ARG5,6, MITOCHONDRIAL

F: PROTEIN ARG5,6, MITOCHONDRIAL

G: PROTEIN ARG5,6, MITOCHONDRIAL

H: PROTEIN ARG5,6, MITOCHONDRIAL

hetero molecules

defined by author&software
206 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	92.883, 103.269, 111.313
Angle α, β, γ (deg.)	77.31, 89.27, 70.43
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	GLN	GLN	CYS	CYS	A	A	98 - 501	49 - 452
2	1	GLN	GLN	CYS	CYS	B	B	98 - 501	49 - 452
1	2	GLN	GLN	CYS	CYS	A	A	98 - 501	49 - 452
2	2	GLN	GLN	CYS	CYS	C	C	98 - 501	49 - 452
1	3	GLN	GLN	ASP	ASP	A	A	98 - 502	49 - 453
2	3	GLN	GLN	ASP	ASP	D	D	98 - 502	49 - 453
1	4	GLN	GLN	ASP	ASP	A	A	98 - 502	49 - 453
2	4	GLN	GLN	ASP	ASP	E	E	98 - 502	49 - 453
1	5	GLN	GLN	CYS	CYS	A	A	98 - 501	49 - 452
2	5	GLN	GLN	CYS	CYS	F	F	98 - 501	49 - 452
1	6	GLN	GLN	CYS	CYS	A	A	98 - 501	49 - 452
2	6	GLN	GLN	CYS	CYS	G	G	98 - 501	49 - 452
1	7	GLN	GLN	CYS	CYS	A	A	98 - 501	49 - 452
2	7	GLN	GLN	CYS	CYS	H	H	98 - 501	49 - 452
1	8	THR	THR	ASP	ASP	B	B	67 - 502	18 - 453
2	8	THR	THR	ASP	ASP	C	C	67 - 502	18 - 453
1	9	GLN	GLN	CYS	CYS	B	B	98 - 501	49 - 452
2	9	GLN	GLN	CYS	CYS	D	D	98 - 501	49 - 452
1	10	GLN	GLN	CYS	CYS	B	B	98 - 501	49 - 452
2	10	GLN	GLN	CYS	CYS	E	E	98 - 501	49 - 452
1	11	THR	THR	ASP	ASP	B	B	67 - 502	18 - 453
2	11	THR	THR	ASP	ASP	F	F	67 - 502	18 - 453
1	12	THR	THR	ASP	ASP	B	B	67 - 502	18 - 453
2	12	THR	THR	ASP	ASP	G	G	67 - 502	18 - 453
1	13	LYS	LYS	CYS	CYS	B	B	81 - 501	32 - 452
2	13	LYS	LYS	CYS	CYS	H	H	81 - 501	32 - 452
1	14	GLN	GLN	CYS	CYS	C	C	98 - 501	49 - 452
2	14	GLN	GLN	CYS	CYS	D	D	98 - 501	49 - 452
1	15	GLN	GLN	CYS	CYS	C	C	98 - 501	49 - 452
2	15	GLN	GLN	CYS	CYS	E	E	98 - 501	49 - 452
1	16	THR	THR	ASP	ASP	C	C	67 - 502	18 - 453
2	16	THR	THR	ASP	ASP	F	F	67 - 502	18 - 453
1	17	THR	THR	ASP	ASP	C	C	67 - 502	18 - 453
2	17	THR	THR	ASP	ASP	G	G	67 - 502	18 - 453
1	18	LYS	LYS	CYS	CYS	C	C	81 - 501	32 - 452
2	18	LYS	LYS	CYS	CYS	H	H	81 - 501	32 - 452
1	19	GLN	GLN	ASP	ASP	D	D	98 - 502	49 - 453
2	19	GLN	GLN	ASP	ASP	E	E	98 - 502	49 - 453
1	20	GLN	GLN	CYS	CYS	D	D	98 - 501	49 - 452
2	20	GLN	GLN	CYS	CYS	F	F	98 - 501	49 - 452
1	21	GLN	GLN	CYS	CYS	D	D	98 - 501	49 - 452
2	21	GLN	GLN	CYS	CYS	G	G	98 - 501	49 - 452
1	22	GLN	GLN	CYS	CYS	D	D	98 - 501	49 - 452
2	22	GLN	GLN	CYS	CYS	H	H	98 - 501	49 - 452
1	23	GLN	GLN	CYS	CYS	E	E	98 - 501	49 - 452
2	23	GLN	GLN	CYS	CYS	F	F	98 - 501	49 - 452
1	24	GLN	GLN	CYS	CYS	E	E	98 - 501	49 - 452
2	24	GLN	GLN	CYS	CYS	G	G	98 - 501	49 - 452
1	25	GLN	GLN	CYS	CYS	E	E	98 - 501	49 - 452
2	25	GLN	GLN	CYS	CYS	H	H	98 - 501	49 - 452
1	26	THR	THR	ASP	ASP	F	F	67 - 502	18 - 453
2	26	THR	THR	ASP	ASP	G	G	67 - 502	18 - 453
1	27	LYS	LYS	CYS	CYS	F	F	81 - 501	32 - 452
2	27	LYS	LYS	CYS	CYS	H	H	81 - 501	32 - 452
1	28	LYS	LYS	CYS	CYS	G	G	81 - 501	32 - 452
2	28	LYS	LYS	CYS	CYS	H	H	81 - 501	32 - 452

NCS ensembles :
NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.9958, 0.08482, -0.03545), (0.05326, 0.2179, -0.9745), (-0.07493, -0.9723, -0.2215)	7.362, -26.07, -32.83
2	given	(-0.7609, 0.4949, 0.4197), (0.3024, -0.3018, 0.9041), (0.5742, 0.8148, 0.07996)	24.37, -66.27, 42.05
3	given	(-0.9822, 0.1372, -0.1285), (0.1618, 0.2697, -0.9493), (-0.09556, -0.9531, -0.2871)	13.67, -25.02, -29.14
4	given	(0.8624, -0.5026, 0.06086), (-0.1377, -0.1172, 0.9835), (-0.4872, -0.8565, -0.1703)	-78.33, -48.84, -39.34
5	given	(-0.9963, 0.0785, -0.03469), (0.0539, 0.2577, -0.9647), (-0.06679, -0.963, -0.2609)	6.537, -24.47, -30.54
6	given	(-0.8116, 0.5834, 0.03232), (-0.1735, -0.2935, 0.9401), (0.5579, 0.7573, 0.3394)	26.06, -64.97, 40.43
7	given	(-0.9809, 0.0654, -0.183), (0.194, 0.2785, -0.9406), (-0.01057, -0.9582, -0.2858)	10.03, -24.39, -29.78
8	given	(-0.06793, 0.7517, -0.656), (0.5341, 0.5828, 0.6125), (0.8427, -0.3088, -0.441)	90.82, -13.94, -46.71
9	given	(-0.00953, 0.4004, 0.9163), (0.4398, -0.8213, 0.3635), (0.898, 0.4064, -0.1683)	23.88, -91, 15.53
10	given	(-0.8716, -0.08887, -0.4821), (0.2465, 0.7707, -0.5876), (0.4238, -0.631, -0.6498)	25.23, -11.88, -43.79
11	given	(0.2742, -0.8041, -0.5274), (0.5237, -0.3352, 0.7832), (-0.8066, -0.4909, 0.3292)	-97.58, -42.18, -2.901
12	given	(-0.8433, -0.4813, -0.2391), (-0.1737, 0.6651, -0.7263), (0.5086, -0.5709, -0.6445)	-6.002, -10.06, -21.3
13	given	(0.005792, 0.5171, 0.8559), (0.5171, -0.7342, 0.44), (0.8559, 0.44, -0.2716)	29.59, -81.38, 12.21
14	given	(-0.8907, -0.3164, -0.3264), (-0.1101, 0.8468, -0.5204), (0.441, -0.4276, -0.7891)	8.549, -14.73, -21.76

#1: Protein	PROTEIN ARG5,6, MITOCHONDRIAL / N-ACETYLGLUTAMATE KINASE / N-ACETYL-GAMMA-GLUTAMYL-PHOSPHATE REDUCTASE / N-ACETYL-GLUTAMATE ...N-ACETYLGLUTAMATE KINASE / N-ACETYL-GAMMA-GLUTAMYL-PHOSPHATE REDUCTASE / N-ACETYL-GLUTAMATE SEMIALDEHYDE DEHYDROGENASE / NAGSA DEHYDROGENASE / ACETYLGLUTAMATE KINASE / N-ACETYL-L-GLUTAMATE 5-PHOSPHOTRANSFERASE / NAG KINASE / AGK Mass: 51340.094 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) SACCHAROMYCES CEREVISIAE (brewer's yeast) Strain: SIGMA 1278B / Plasmid: PYK6 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: Q01217, N-acetyl-gamma-glutamyl-phosphate reductase, acetylglutamate kinase
#2: Chemical	ChemComp-NLG / N-ACETYL-L-GLUTAMATE Mass: 189.166 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₇H₁₁NO₅

#1: Protein

PROTEIN ARG5,6, MITOCHONDRIAL / N-ACETYLGLUTAMATE KINASE / N-ACETYL-GAMMA-GLUTAMYL-PHOSPHATE REDUCTASE / N-ACETYL-GLUTAMATE ...

Mass: 51340.094 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

SACCHAROMYCES CEREVISIAE (brewer's yeast)
Strain: SIGMA 1278B / Plasmid: PYK6 / Production host:

ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q01217, N-acetyl-gamma-glutamyl-phosphate reductase, acetylglutamate kinase

#2: Chemical

ChemComp-NLG / N-ACETYL-L-GLUTAMATE

Mass: 189.166 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₇H₁₁NO₅

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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: 49 % / Description: NONE
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7 Details: PROTEIN WAS SUBJECTED TO REDUCTIVE METHYLATION OF SURFACE EXPOSED LYSINES WITH ABC PREVIOUS TO CRYSTALLIZATION. 10 MG/ML PROTEIN IN 20MM HEPES PH7.5, 0.5 M NACL, 1MM MSH, AND SUPPLEMENTED ...Details: PROTEIN WAS SUBJECTED TO REDUCTIVE METHYLATION OF SURFACE EXPOSED LYSINES WITH ABC PREVIOUS TO CRYSTALLIZATION. 10 MG/ML PROTEIN IN 20MM HEPES PH7.5, 0.5 M NACL, 1MM MSH, AND SUPPLEMENTED WITH 40 MM NAG, WAS CRYSTALLIZED IN PRESENCE OF 0.2 M AMMONIUM CITRATE PH 7.0, 12 % PEG3350 AND 1.5 % PEG 6000 AS CRYSTALLIZATION SOLUTION, IN SITTING DROPS AT 4C. CRYOBUFFER SOLUTION WAS THAT OF CRYSTALLIZATION WITH PEG3350 ENRICHED TO 40%

Crystal

Density Matthews: 2.4 Å³/Da / Density % sol: 49 % / Description: NONE

Crystal grow

Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7
Details: PROTEIN WAS SUBJECTED TO REDUCTIVE METHYLATION OF SURFACE EXPOSED LYSINES WITH ABC PREVIOUS TO CRYSTALLIZATION. 10 MG/ML PROTEIN IN 20MM HEPES PH7.5, 0.5 M NACL, 1MM MSH, AND SUPPLEMENTED ...

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-2 / Wavelength: 0.8726
Detector	Type: MARRESEARCH / Detector: CCD / Date: May 8, 2011
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.8726 Å / Relative weight: 1
Reflection	Resolution: 3.25→108 Å / Num. obs: 57473 / % possible obs: 96.2 % / Observed criterion σ(I): 1.7 / Redundancy: 1.9 % / R_merge(I) obs: 0.07 / Net I/σ(I): 9.6
Reflection shell	Resolution: 3.25→3.43 Å / Redundancy: 1.9 % / R_merge(I) obs: 0.46 / Mean I/σ(I) obs: 1.7 / % possible all: 96.2

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Processing

Software

Name	Version	Classification
REFMAC	5.6.0117	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3ZZI

3zzi

Resolution: 3.25→108.36 Å / Cor.coef. F_o:F_c: 0.942 / Cor.coef. F_o:F_c free: 0.915 / SU B: 61.392 / SU ML: 0.451 / Cross valid method: THROUGHOUT / ESU R Free: 0.553 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23757	2896	5 %	RANDOM
R_work	0.19275	-	-	-
obs	0.195	54576	96.17 %	-

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: 93.288 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.73 Å²	-0.51 Å²	-0.96 Å²
2-	-	-0.06 Å²	-0.46 Å²
3-	-	-	-0.11 Å²

Refinement step

Cycle: LAST / Resolution: 3.25→108.36 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	26294	0	26	0	26320

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.02	26773
X-RAY DIFFRACTION	r_bond_other_d	0.011	0.02	17890
X-RAY DIFFRACTION	r_angle_refined_deg	1.76	1.967	36272
X-RAY DIFFRACTION	r_angle_other_deg	1.993	3	43858
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.117	5	3373
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	38.71	24.983	1174
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	20.955	15	4723
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.456	15	131
X-RAY DIFFRACTION	r_chiral_restr	0.092	0.2	4187
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	29751
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	5228
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
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
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 / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	14259	0.08
1	2	B	14259	0.08
2	1	A	14232	0.08
2	2	C	14232	0.08
3	1	A	14029	0.1
3	2	D	14029	0.1
4	1	A	14260	0.07
4	2	E	14260	0.07
5	1	A	14298	0.09
5	2	F	14298	0.09
6	1	A	14261	0.08
6	2	G	14261	0.08
7	1	A	14049	0.09
7	2	H	14049	0.09
8	1	B	15283	0.1
8	2	C	15283	0.1
9	1	B	13999	0.1
9	2	D	13999	0.1
10	1	B	14335	0.09
10	2	E	14335	0.09
11	1	B	15439	0.1
11	2	F	15439	0.1
12	1	B	15243	0.1
12	2	G	15243	0.1
13	1	B	14457	0.1
13	2	H	14457	0.1
14	1	C	14008	0.1
14	2	D	14008	0.1
15	1	C	14217	0.08
15	2	E	14217	0.08
16	1	C	15213	0.1
16	2	F	15213	0.1
17	1	C	15122	0.09
17	2	G	15122	0.09
18	1	C	14512	0.1
18	2	H	14512	0.1
19	1	D	14036	0.09
19	2	E	14036	0.09
20	1	D	14248	0.1
20	2	F	14248	0.1
21	1	D	13971	0.1
21	2	G	13971	0.1
22	1	D	14259	0.09
22	2	H	14259	0.09
23	1	E	14324	0.09
23	2	F	14324	0.09
24	1	E	14346	0.08
24	2	G	14346	0.08
25	1	E	14016	0.09
25	2	H	14016	0.09
26	1	F	15165	0.1
26	2	G	15165	0.1
27	1	F	14718	0.1
27	2	H	14718	0.1
28	1	G	14476	0.11
28	2	H	14476	0.11

LS refinement shell

Resolution: 3.25→3.334 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.372	207	-
R_work	0.294	4118	-
obs	-	-	96.8 %

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	18.0883	-5.5625	1.3512	12.709	0.7712	10.86	-0.7292	-0.6404	-1.2901	0.7268	0.7232	-0.2408	0.7064	0.6178	0.006	0.5467	-0.079	0.0132	0.3234	0.0658	0.4249	10.683	-35.118	30.509
2	11.1135	-2.946	3.4264	5.5842	-6.294	7.1034	-0.4068	-0.5398	1.0592	0.5687	0.2663	-0.16	-0.6998	-0.3376	0.1405	0.6038	-0.0141	0.0919	0.421	0.0069	0.5483	5.366	-25.608	25.212
3	16.4948	-2.4939	0.1677	1.8523	2.6694	5.6239	-0.0482	-1.4237	-0.2432	-0.5518	-0.1469	0.5913	-1.1353	-0.5667	0.1951	0.8373	-0.1339	-0.2206	0.9958	-0.0566	1.157	-58.72	-11.552	-11.693
4	22.2471	-1.7653	-8.1701	10.7437	-1.3921	16.0877	-0.0248	0.4508	0.3289	-1.2097	0.4016	-0.8537	-1.1914	0.18	-0.3768	1.4604	-0.7453	-0.2548	1.1643	-0.1411	0.5977	-47.683	-8.222	-8.718
5	0.1277	0.1143	1.2929	0.1109	1.2284	13.7666	-0.1711	-0.1442	0.1682	0.1328	-0.533	0.0932	1.3391	-2.1283	0.7042	0.5856	-0.7448	0.482	1.7685	0.0732	1.1492	-54.476	-32.138	31.471
6	3.2621	0.14	1.8113	4.5464	-0.9004	6.4584	0.1192	0.1792	-0.4866	0.1235	-0.0339	-0.2326	0.4328	0.2693	-0.0853	0.2423	-0.1008	-0.1684	0.2953	-0.1859	0.5102	0.243	-74.706	18.573
7	3.8488	0.6892	1.8533	7.8962	-0.9992	7.5418	-0.115	-0.4527	-0.2084	0.5735	0.1152	0.4186	0.1725	-0.4166	-0.0002	0.2819	0.0012	-0.1375	0.2522	-0.1597	0.4347	0.651	-61.305	36.125
8	6.5434	1.6514	3.54	4.2593	-0.5124	7.7449	-0.2304	-0.2457	0.6993	-0.0855	-0.2346	-0.1523	-0.2661	0.0132	0.465	0.3167	-0.2205	0.0618	0.552	0.0002	0.2905	-32.118	-3.849	14.791
9	6.0731	1.2195	1.2105	3.0227	-0.367	2.8494	-0.1681	0.0355	-0.001	-0.1615	0.1497	-0.2429	0.3235	0.2195	0.0184	0.3758	-0.2441	0.1558	0.5695	-0.0379	0.1614	-30.267	-23.174	25.479
10	2.799	-0.5519	1.3106	5.1258	-1.9178	4.3219	0.1755	-0.0193	-0.1009	-0.1793	0.1731	0.2333	0.1591	-0.3862	-0.3486	0.2352	-0.1112	-0.0371	0.2045	-0.0095	0.2843	-10.136	-25.143	-13.77
11	1.9032	0.3766	-0.2975	4.9921	-2.4995	4.8978	0.1087	-0.0276	0.1304	0.0638	0.0885	-0.1705	-0.0597	-0.0401	-0.1972	0.1536	-0.016	0.0381	0.06	-0.028	0.2114	3.728	-13.902	-0.41
12	4.3788	-0.8455	1.1068	9.6192	-1.1854	10.2969	0.411	-0.0879	-0.7792	-0.5651	-0.132	1.3292	1.1413	-0.0097	-0.279	0.6471	0.3112	-0.1366	0.38	0.0476	0.5765	-68.98	-52.698	-3.736
13	3.8489	0.4153	2.1334	5.9963	0.1323	6.788	0.4404	0.4853	-0.3178	-0.4823	-0.1014	-0.0763	0.7336	0.9314	-0.339	0.482	0.2316	-0.0836	0.4082	-0.0392	0.3831	-65.395	-38.143	-20.033
14	11.7831	0.7712	1.5247	10.7107	2.3493	6.573	0.0222	1.2145	-0.4835	-0.9708	0.3464	-0.7055	0.1684	0.7951	-0.3686	0.4245	0.0419	-0.1543	0.515	-0.2202	0.5208	-9.705	-82.645	-0.1
15	14.0534	2.2149	-0.1298	4.4643	2.4329	9.0705	0.3605	-0.4975	0.3289	0.5658	-0.378	0.3728	-0.4018	-0.3262	0.0174	0.3842	-0.1792	0.0555	0.2626	-0.0242	0.3321	11.487	-45.397	48.348
16	15.8354	3.6279	-5.3671	9.0719	-2.4064	18.7372	0.0087	0.0495	1.5436	-0.1199	-0.3452	0.3113	-0.7673	0.0642	0.3365	1.0031	-0.0887	-0.0458	0.647	0.1414	0.614	-32.314	7.151	-4.967
17	12.1603	-4.1112	1.3562	5.8266	3.2452	15.6732	0.0608	-0.5956	-0.5526	-0.0928	0.6359	-0.7624	1.0189	1.2958	-0.6967	0.4471	-0.1682	0.1691	0.7331	-0.0205	0.4578	-34.122	-37.577	39.474
18	8.481	-1.2917	2.6413	6.9764	-0.9579	13.8352	0.5372	-0.0486	-0.2625	-0.4148	-0.1755	0.3282	0.1462	-0.4497	-0.3617	0.5311	-0.1454	-0.1642	0.4247	-0.1444	0.5462	-15.409	-37.511	-28.427
19	11.6908	2.9695	-0.4771	13.5085	5.0819	8.4589	-0.1292	-0.7429	-0.0566	1.1663	-0.0458	-1.1551	-0.0318	-0.0211	0.1751	0.6113	-0.0101	-0.0757	0.3547	0.0158	0.3338	9.755	-5.602	19.9
20	32.8955	-13.507	-4.3315	23.3798	-4.5664	8.5559	-0.6223	-1.1592	-3.5469	2.0284	0.5909	3.1551	0.4224	-0.5207	0.0314	0.7368	0.0296	0.2515	0.6484	0.3593	1.1747	-61.204	-66.587	12.03
21	5.7926	-4.2394	2.4973	7.2959	-1.1662	13.83	0.1426	0.7376	0.4408	-0.5696	-0.268	-0.2763	-0.0476	1.5218	0.1255	0.4908	-0.0723	0.1031	0.325	-0.0851	0.3512	-69.65	-18.434	-30.114
22	11.0047	-4.1868	-0.1212	8.7854	0.9597	4.8656	-0.7008	-0.7137	0.9256	0.506	0.3948	0.2299	-0.4044	-0.5987	0.306	0.5605	0.128	-0.0175	0.789	0.0279	0.557	-40.506	-69.049	-6.03
23	15.7852	4.8035	-1.1593	9.1544	-0.1207	16.2306	-0.3899	1.0285	1.1259	-0.8094	0.3835	-0.253	-1.1517	0.8178	0.0063	0.2853	-0.049	0.0512	0.3539	0.0032	0.2694	37.838	-29.656	48.02
24	7.1302	-5.748	-1.1628	10.3196	-2.5049	12.8694	0.141	0.6666	-1.2872	-0.8945	0.0891	0.3735	1.5532	-0.0291	-0.2301	0.5378	-0.0824	0.1757	0.923	0.1929	0.8334	-25.797	-2.923	-34.201
25	6.8944	0.2095	-0.1862	13.6729	-5.1043	11.9563	-0.0289	-1.0893	-0.0974	1.3	0.5476	2.3559	0.5832	-2.4714	-0.5187	0.8515	0.0123	0.2176	1.0931	-0.0022	0.8677	-50.44	-51.962	60.141
26	8.6223	-2.4936	1.55	23.3223	3.7555	9.2644	0.0216	-0.0242	-0.6688	-0.397	0.7397	-2.6712	0.8918	0.9739	-0.7613	0.7793	0.0686	0.1544	0.5085	-0.0557	0.9513	-8.602	-56.043	-50.714
27	10.181	4.1748	0.1151	13.3625	2.9755	16.2883	-0.2013	-0.9506	-0.5029	0.6925	0.1921	0.8338	-0.6699	-2.9385	0.0091	0.8712	0.4905	-0.0401	1.0695	0.0979	0.6271	-8.962	-2.136	45.415
28	28.0596	-0.2516	-4.0173	5.1231	1.3024	8.4913	-0.422	0.9212	2.9647	-0.138	0.4968	-0.055	-0.5261	0.8715	-0.0748	0.6015	-0.0812	-0.1481	0.3277	0.1897	0.6426	-31.771	-76.979	15.006
29	2.6461	-2.6239	1.8663	19.0675	-2.983	14.8729	-0.1984	0.169	1.0901	1.8101	0.3693	0.6609	-1.2336	0.3054	-0.1709	0.3134	-0.0081	0.2209	0.3814	0.0255	0.8414	-79.442	9.788	-24.672
30	18.1922	1.8019	1.8057	6.1577	-2.1852	7.3405	-0.1382	0.3045	0.3713	0.1774	-0.0007	-0.0371	0.4475	0.509	0.1389	0.3906	0.1281	-0.0973	0.4079	-0.0265	0.2737	-32.861	-71.339	-14.958
31	13.984	-0.3295	-1.5321	10.4799	0.3951	11.5607	0.048	-0.1598	0.1866	0.319	-0.4401	0.2874	-0.2115	0.2363	0.392	0.113	0.057	-0.0328	0.1662	-0.0338	0.2248	26.853	-27.609	52.495
32	4.352	-6.1571	5.7956	11.2239	-2.3186	22.621	-0.5185	-0.2302	-0.1929	0.8899	0.2362	0.751	0.3126	-1.0945	0.2822	0.2887	-0.1993	0.0778	0.8232	0.3234	0.7804	-34.672	3.469	-28.939
33	20.9443	0.1586	7.9182	8.6048	1.4039	17.2498	-0.1776	-0.2137	0.2039	0.5049	0.0925	-0.7608	-0.1752	0.4608	0.0851	0.4498	-0.0108	0.0008	0.3309	-0.1798	0.4552	-41.698	-54.378	52.46
34	1.9175	2.4864	-2.5828	19.8336	7.5797	11.0714	0.0939	-0.0228	0.0809	0.3882	0.3029	-0.6993	0.4456	0.1441	-0.3968	0.6653	0.0389	-0.0801	0.3432	0.0376	0.4967	-17.024	-53.973	-42.276
35	11.3224	0.1809	0.214	11.1317	1.6097	6.4676	0.3311	0.5254	0.1028	-0.4513	0.1004	0.303	-0.7159	-0.4181	-0.4315	0.7447	0.2738	0.0352	0.2843	0.0974	0.2908	2.778	-3.548	43.365
36	15.3205	-5.8573	0.3107	13.633	-4.6347	18.7343	-1.2094	-0.0426	1.9931	1.3487	0.8376	-0.3047	-0.1142	-1.2649	0.3718	0.5099	0.0363	-0.1506	0.2116	-0.1935	0.7862	-39.759	-75.455	24.032
37	8.8318	0.8312	-2.7071	14.2589	-4.9445	20.2507	-0.068	0.5519	-0.0018	0.0425	-0.3255	0.3484	0.24	0.7015	0.3935	0.0142	-0.042	0.0284	0.2951	-0.0072	0.4502	-71.107	3.789	-30.731
38	10.72	-4.568	0.872	12.8369	-3.8984	16.3798	-0.0469	0.539	0.43	-0.992	0.0943	0.4716	-0.1013	-0.7647	-0.0474	0.2126	0.1068	-0.1133	0.3856	-0.0148	0.371	-34.616	-65.143	-27.38
39	6.9745	-2.8276	0.4692	12.6752	0.99	10.43	0.0227	-0.1421	0.7041	0.1384	0.0386	-0.7016	-1.0947	0.1861	-0.0612	0.1904	-0.0394	0.0132	0.1663	-0.0771	0.2473	23.144	-14.313	53.027
40	11.1167	2.4674	3.4759	17.8963	-0.786	10.323	-0.1909	0.1316	-0.1627	-0.6208	0.0736	-0.1622	0.0514	0.1158	0.1173	0.0841	0.097	0.132	0.4579	0.2051	0.5257	-47.056	5.818	-36.42
41	8.993	0.4707	3.4375	13.433	5.2494	14.2337	-0.2755	-0.2554	-0.829	1.7361	0.3919	-0.7057	2.1682	0.8616	-0.1164	0.7185	0.1665	0.1211	0.3581	0.002	0.4646	-40.486	-67.45	48.098
42	10.4581	2.255	2.3946	13.2688	-3.305	13.8665	-0.4718	-0.1067	0.0397	-0.532	-0.0737	-0.2351	0.361	-0.4519	0.5455	0.4235	0.0382	-0.0694	0.3762	0.114	0.3696	-25.739	-63.801	-37.737
43	5.5224	0.6815	3.652	11.0154	1.8666	17.809	-0.0928	-0.4575	-0.014	0.4808	0.1817	0.0048	-1.1734	0.1109	-0.089	0.4043	0.1299	0.0743	0.139	-0.0266	0.2122	10.995	-8.275	53.518
44	9.1584	-1.9193	-1.1447	9.33	4.9985	13.706	-0.5221	-0.8796	-0.0602	0.8477	0.6253	-0.8693	1.4086	1.2739	-0.1032	0.5726	0.2412	0.0419	0.4336	-0.0429	0.6252	-34.64	-72.592	36.783
45	9.1079	5.7312	0.3832	12.9225	-1.1608	12.6842	0.1281	0.159	0.2532	-0.1625	-0.1205	-0.1021	-0.5749	0.6584	-0.0076	0.1169	0.0693	0.11	0.2529	0.0951	0.3532	-59.33	10.593	-33.404

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	B	68 - 97
2	X-RAY DIFFRACTION	2	C	68 - 97
3	X-RAY DIFFRACTION	3	F	68 - 97
4	X-RAY DIFFRACTION	4	G	68 - 97
5	X-RAY DIFFRACTION	5	H	80 - 97
6	X-RAY DIFFRACTION	6	A	98 - 262
7	X-RAY DIFFRACTION	7	B	98 - 262
8	X-RAY DIFFRACTION	8	G	98 - 262
9	X-RAY DIFFRACTION	9	H	98 - 262
10	X-RAY DIFFRACTION	10	D	98 - 262
11	X-RAY DIFFRACTION	11	C	98 - 262
12	X-RAY DIFFRACTION	12	E	98 - 262
13	X-RAY DIFFRACTION	13	F	98 - 262
14	X-RAY DIFFRACTION	14	A	263 - 351
15	X-RAY DIFFRACTION	15	B	263 - 351
16	X-RAY DIFFRACTION	16	G	263 - 351
17	X-RAY DIFFRACTION	17	H	263 - 351
18	X-RAY DIFFRACTION	18	D	263 - 351
19	X-RAY DIFFRACTION	19	C	263 - 351
20	X-RAY DIFFRACTION	20	E	263 - 351
21	X-RAY DIFFRACTION	21	F	263 - 351
22	X-RAY DIFFRACTION	22	A	352 - 407
23	X-RAY DIFFRACTION	23	B	352 - 407
24	X-RAY DIFFRACTION	24	G	352 - 407
25	X-RAY DIFFRACTION	25	H	352 - 407
26	X-RAY DIFFRACTION	26	D	352 - 407
27	X-RAY DIFFRACTION	27	C	352 - 407
28	X-RAY DIFFRACTION	28	E	352 - 407
29	X-RAY DIFFRACTION	29	F	352 - 407
30	X-RAY DIFFRACTION	30	A	408 - 447
31	X-RAY DIFFRACTION	31	B	408 - 447
32	X-RAY DIFFRACTION	32	G	408 - 447
33	X-RAY DIFFRACTION	33	H	408 - 447
34	X-RAY DIFFRACTION	34	D	408 - 447
35	X-RAY DIFFRACTION	35	C	408 - 447
36	X-RAY DIFFRACTION	36	E	408 - 447
37	X-RAY DIFFRACTION	37	F	408 - 447
38	X-RAY DIFFRACTION	38	A	448 - 507
39	X-RAY DIFFRACTION	39	B	448 - 507
40	X-RAY DIFFRACTION	40	G	448 - 507
41	X-RAY DIFFRACTION	41	H	448 - 507
42	X-RAY DIFFRACTION	42	D	448 - 507
43	X-RAY DIFFRACTION	43	C	448 - 507
44	X-RAY DIFFRACTION	44	E	448 - 507
45	X-RAY DIFFRACTION	45	F	448 - 507

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