PDB-4x0o: Beta-ketoacyl-(acyl carrier protein) synthase III-2 (FabH2) from ...

ID or keywords:

Entry

Database: PDB / ID: 4x0o

Title

Beta-ketoacyl-(acyl carrier protein) synthase III-2 (FabH2) from Vibrio cholerae soaked with Acetyl-CoA

Components

(3-oxoacyl-[acyl-carrier-protein] synthase 3 protein ...) x 2

Keywords

TRANSFERASE /

STRUCTURAL GENOMICS / CENTER FOR STRUCTURAL GENOMICS OF INFECTIOUS DISEASES / CSGID /

FabH / beta-ketoacyl-(acyl carrier protein) synthase III

Function / homology

Function and homology information

beta-ketoacyl-[acyl-carrier-protein] synthase III / beta-ketoacyl-acyl-carrier-protein synthase III activity / 3-oxoacyl-[acyl-carrier-protein] synthase activity / fatty acid biosynthetic process /

cytoplasm
Similarity search - Function

Biological species

Vibrio cholerae serotype O1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT /

molecular replacement / Resolution: 2.2 Å

Authors

Hou, J. / Chruszcz, M. / Zheng, H. / Cooper, D.R. / Chordia, M.D. / Zimmerman, M.D. / Anderson, W.F. / Minor, W. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: to be published
Title: Structural and enzymatic studies of beta-ketoacyl-(acyl carrier protein) synthase III (FabH) from Vibrio cholerae
Authors: Hou, J. / Chruszcz, M. / Zheng, H. / Grabowski, M. / Chordia, M.D. / Anderson, W.F. / Minor, W.

History

Deposition	Nov 21, 2014	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Dec 3, 2014	Provider: repository / Type: Initial release
Revision 1.1	Jun 3, 2015	Group: Database references
Revision 1.2	Oct 14, 2015	Group: Data collection
Revision 1.3	Apr 6, 2016	Group: Source and taxonomy
Revision 1.4	Sep 20, 2017	Group: Author supporting evidence / Derived calculations / Category: pdbx_audit_support / pdbx_struct_oper_list Item: _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.5	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.6	Apr 13, 2022	Group: Database references / Derived calculations / Structure summary Category: audit_author / citation_author ...audit_author / citation_author / database_2 / struct_conn Item: _audit_author.identifier_ORCID / _citation_author.identifier_ORCID ..._audit_author.identifier_ORCID / _citation_author.identifier_ORCID / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Revision 1.7	Sep 27, 2023	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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/x0/4x0o ftp://data.pdbj.org/pub/pdb/validation_reports/x0/4x0o	HTTPS FTP

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Related structure data

Related structure data	4wzuSC 4x9kC 4x9oC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	5kp2-d 5xfm-4 5xfm-2 4jar-2 5v0p-d 2qf2-1 3n92-d 4jap-2 4jd3-1 4jaq-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) 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
Other databases	TargetTrack: IDP01493

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#216 - Dec 2017 Biodegradable Plastic similarity (2) #90 - Jun 2007 Fatty Acid Synthase similarity (1) #146 - Feb 2012 Aminoglycoside Antibiotics similarity (1) #93 - Sep 2007 Citrate Synthase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

Deposited unit

A: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

B: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

C: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

D: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

E: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

F: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

G: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

H: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

hetero molecules

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

1

A: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

C: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

hetero molecules

defined by author&software
79 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

D: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

hetero molecules

defined by author&software
79.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

E: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

G: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

hetero molecules

defined by author&software
79.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

F: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

H: 3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2

hetero molecules

defined by author&software
79.8 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	61.763, 86.980, 157.342
Angle α, β, γ (deg.)	90.060, 89.960, 90.080
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: THR / Beg label comp-ID: THR / 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	GLN	GLN	A	A	2 - 360	2 - 360
2	1	GLN	GLN	B	B	2 - 360	2 - 360
1	2	GLN	GLN	A	A	2 - 360	2 - 360
2	2	GLN	GLN	C	C	2 - 360	2 - 360
1	3	GLN	GLN	A	A	2 - 360	2 - 360
2	3	GLN	GLN	D	D	2 - 360	2 - 360
1	4	HIS	HIS	A	A	2 - 359	2 - 359
2	4	HIS	HIS	E	E	2 - 359	2 - 359
1	5	GLN	GLN	A	A	2 - 360	2 - 360
2	5	GLN	GLN	F	F	2 - 360	2 - 360
1	6	GLN	GLN	A	A	2 - 360	2 - 360
2	6	GLN	GLN	G	G	2 - 360	2 - 360
1	7	ARG	ARG	A	A	2 - 358	2 - 358
2	7	ARG	ARG	H	H	2 - 358	2 - 358
1	8	GLN	GLN	B	B	2 - 360	2 - 360
2	8	GLN	GLN	C	C	2 - 360	2 - 360
1	9	GLN	GLN	B	B	2 - 360	2 - 360
2	9	GLN	GLN	D	D	2 - 360	2 - 360
1	10	HIS	HIS	B	B	2 - 359	2 - 359
2	10	HIS	HIS	E	E	2 - 359	2 - 359
1	11	GLN	GLN	B	B	2 - 360	2 - 360
2	11	GLN	GLN	F	F	2 - 360	2 - 360
1	12	GLN	GLN	B	B	2 - 360	2 - 360
2	12	GLN	GLN	G	G	2 - 360	2 - 360
1	13	ARG	ARG	B	B	2 - 358	2 - 358
2	13	ARG	ARG	H	H	2 - 358	2 - 358
1	14	GLN	GLN	C	C	2 - 360	2 - 360
2	14	GLN	GLN	D	D	2 - 360	2 - 360
1	15	HIS	HIS	C	C	2 - 359	2 - 359
2	15	HIS	HIS	E	E	2 - 359	2 - 359
1	16	GLN	GLN	C	C	2 - 360	2 - 360
2	16	GLN	GLN	F	F	2 - 360	2 - 360
1	17	GLN	GLN	C	C	2 - 360	2 - 360
2	17	GLN	GLN	G	G	2 - 360	2 - 360
1	18	ARG	ARG	C	C	2 - 358	2 - 358
2	18	ARG	ARG	H	H	2 - 358	2 - 358
1	19	HIS	HIS	D	D	2 - 359	2 - 359
2	19	HIS	HIS	E	E	2 - 359	2 - 359
1	20	GLN	GLN	D	D	2 - 360	2 - 360
2	20	GLN	GLN	F	F	2 - 360	2 - 360
1	21	GLN	GLN	D	D	2 - 360	2 - 360
2	21	GLN	GLN	G	G	2 - 360	2 - 360
1	22	ARG	ARG	D	D	2 - 358	2 - 358
2	22	ARG	ARG	H	H	2 - 358	2 - 358
1	23	HIS	HIS	E	E	2 - 359	2 - 359
2	23	HIS	HIS	F	F	2 - 359	2 - 359
1	24	HIS	HIS	E	E	2 - 359	2 - 359
2	24	HIS	HIS	G	G	2 - 359	2 - 359
1	25	ARG	ARG	E	E	2 - 358	2 - 358
2	25	ARG	ARG	H	H	2 - 358	2 - 358
1	26	GLN	GLN	F	F	2 - 360	2 - 360
2	26	GLN	GLN	G	G	2 - 360	2 - 360
1	27	ARG	ARG	F	F	2 - 358	2 - 358
2	27	ARG	ARG	H	H	2 - 358	2 - 358
1	28	ARG	ARG	G	G	2 - 358	2 - 358
2	28	ARG	ARG	H	H	2 - 358	2 - 358

NCS ensembles :

Details

The biological assembly is a dimer.

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3-oxoacyl-[acyl-carrier-protein] synthase 3 protein ... , 2 types, 8 molecules ABCEFGHD

#1: Protein	3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2 / 3-oxoacyl-[acyl-carrier-protein] synthase III protein 2 / Beta-ketoacyl-ACP synthase III 2 / KAS III 2 Mass: 39110.219 Da / Num. of mol.: 7 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae serotype O1 (bacteria) / Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: fabH2, VC_A0751 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIL References: UniProt: Q9KLJ3, beta-ketoacyl-[acyl-carrier-protein] synthase III
#2: Protein	3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2 / 3-oxoacyl-[acyl-carrier-protein] synthase III protein 2 / Beta-ketoacyl-ACP synthase III 2 / KAS III 2 Mass: 39068.180 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Vibrio cholerae serotype O1 (bacteria) / Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: fabH2, VC_A0751 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIL References: UniProt: Q9KLJ3, beta-ketoacyl-[acyl-carrier-protein] synthase III

#1: Protein

3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2 / 3-oxoacyl-[acyl-carrier-protein] synthase III protein 2 / Beta-ketoacyl-ACP synthase III 2 / KAS III 2

Mass: 39110.219 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Vibrio cholerae serotype O1 (bacteria) / Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: fabH2, VC_A0751 / Plasmid: pMCSG7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIL
References: UniProt: Q9KLJ3, beta-ketoacyl-[acyl-carrier-protein] synthase III

#2: Protein

3-oxoacyl-[acyl-carrier-protein] synthase 3 protein 2 / 3-oxoacyl-[acyl-carrier-protein] synthase III protein 2 / Beta-ketoacyl-ACP synthase III 2 / KAS III 2

Mass: 39068.180 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Vibrio cholerae serotype O1 (bacteria) / Strain: ATCC 39315 / El Tor Inaba N16961 / Gene: fabH2, VC_A0751 / Plasmid: pMCSG7 / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21-CodonPlus(DE3)-RIL
References: UniProt: Q9KLJ3, beta-ketoacyl-[acyl-carrier-protein] synthase III

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Non-polymers , 4 types, 737 molecules

#3: Chemical	ChemComp-COA / COENZYME A / Coenzyme A Mass: 767.534 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S
#4: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Na
#5: Chemical	ChemComp-MLI / MALONATE ION / Malonic acid Mass: 102.046 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C₃H₂O₄
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 722 / 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: 2.7 Å³/Da / Density % sol: 54.47 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 0.22 M malonate, 18% (w/v) PEG 3350

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.9792 Å

Detector

Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jun 20, 2012 / Details: Mirrors

Radiation

Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9792 Å / Relative weight: 1

Reflection

Redundancy: 1.9 % / Number: 309286 / R_merge(I) obs: 0.061 / Χ²: 1.26 / D res high: 2.2 Å / D res low: 27 Å / Num. obs: 161089 / % possible obs: 96.4

Diffraction reflection shell

Highest resolution (Å)	Lowest resolution (Å)	ID	R_merge(I) obs	Chi squared	Redundancy
5.95	27	1	0.024	1.31	1.9
4.73	5.95	1	0.032	1.477	1.9
4.14	4.73	1	0.036	1.877	1.9
3.76	4.14	1	0.037	1.773	1.9
3.49	3.76	1	0.044	1.695	1.9
3.28	3.49	1	0.05	1.53	1.9
3.12	3.28	1	0.062	1.451	1.9
2.99	3.12	1	0.078	1.405	1.9
2.87	2.99	1	0.091	1.296	1.9
2.77	2.87	1	0.118	1.19	1.9
2.68	2.77	1	0.142	1.145	1.9
2.61	2.68	1	0.155	1.104	1.9
2.54	2.61	1	0.178	1.04	1.9
2.48	2.54	1	0.198	1.03	1.9
2.42	2.48	1	0.234	0.991	1.9
2.37	2.42	1	0.253	0.992	1.9
2.32	2.37	1	0.274	0.941	1.9
2.28	2.32	1	0.292	0.983	1.9
2.24	2.28	1	0.32	0.958	1.9
2.2	2.24	1	0.294	0.968	1.8

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.394
1	1	-h,-k,l	2	0.233
1	1	h,-k,-l	3	0.224
1	1	-H, K, -L	4	0.148

Reflection

Resolution: 2.2→27 Å / Num. obs: 161089 / % possible obs: 96.4 % / Redundancy: 1.9 % / R_merge(I) obs: 0.061 / Χ²: 1.264 / Net I/av σ(I): 14.335 / Net I/σ(I): 8.6 / Num. measured all: 309286

Reflection shell

Diffraction-ID: 1 / Rejects: 0

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	% possible all
2.2-2.24	1.8	0.294	7262	0.968	86.7
2.24-2.28	1.9	0.32	7514	0.958	89.9
2.28-2.32	1.9	0.292	7804	0.983	93.4
2.32-2.37	1.9	0.274	8006	0.941	95.6
2.37-2.42	1.9	0.253	7999	0.992	96.7
2.42-2.48	1.9	0.234	8229	0.991	97.3
2.48-2.54	1.9	0.198	8084	1.03	97.7
2.54-2.61	1.9	0.178	8233	1.04	97.8
2.61-2.68	1.9	0.155	8185	1.104	98
2.68-2.77	1.9	0.142	8111	1.145	97.9
2.77-2.87	1.9	0.118	8165	1.19	98.1
2.87-2.99	1.9	0.091	8211	1.296	98.1
2.99-3.12	1.9	0.078	8260	1.405	98
3.12-3.28	1.9	0.062	8116	1.451	98
3.28-3.49	1.9	0.05	8199	1.53	97.8
3.49-3.76	1.9	0.044	8155	1.695	97.8
3.76-4.14	1.9	0.037	8164	1.773	97.3
4.14-4.73	1.9	0.036	8027	1.877	96.4
4.73-5.95	1.9	0.032	8152	1.477	97.6
5.95-27	1.9	0.024	8213	1.31	98.3

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Phasing

Phasing	Method: molecular replacement

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
HKL-3000		data reduction
MOLREP		phasing
PDB_EXTRACT	3.15	data extraction
HKL-3000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4WZU

4wzu

Resolution: 2.2→26.7 Å / Cor.coef. F_o:F_c: 0.967 / Cor.coef. F_o:F_c free: 0.955 / SU B: 7.74 / SU ML: 0.111 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.05 / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2006	8204	5.1 %	RANDOM
R_work	0.1735	151987	-	-
obs	0.1749	151987	95.94 %	-

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 max: 101.61 Å² / B_iso mean: 44.895 Å² / B_iso min: 9.76 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-26.04 Å²	6.23 Å²	2.17 Å²
2-	-	-16.49 Å²	14.49 Å²
3-	-	-	42.53 Å²

Refinement step

Cycle: final / Resolution: 2.2→26.7 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	21431	0	220	725	22376
B_iso mean	-	-	63.39	35.41	-
Num. residues	-	-	-	-	2872

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.009	0.019	22181
X-RAY DIFFRACTION	r_bond_other_d	0.005	0.02	20771
X-RAY DIFFRACTION	r_angle_refined_deg	1.307	1.95	30261
X-RAY DIFFRACTION	r_angle_other_deg	1.006	3	47527
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.129	5	2888
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.666	24.206	932
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.788	15	3365
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	16.499	15	124
X-RAY DIFFRACTION	r_chiral_restr	0.073	0.2	3503
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	25667
X-RAY DIFFRACTION	r_gen_planes_other	0.004	0.02	5133
X-RAY DIFFRACTION	r_mcbond_it	1.517	2.516	11525
X-RAY DIFFRACTION	r_mcbond_other	1.517	2.515	11524
X-RAY DIFFRACTION	r_mcangle_it	2.353	3.768	14407

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	21443	0.04
1	2	B	21443	0.04
2	1	A	21274	0.04
2	2	C	21274	0.04
3	1	A	21417	0.02
3	2	D	21417	0.02
4	1	A	21445	0.03
4	2	E	21445	0.03
5	1	A	21332	0.04
5	2	F	21332	0.04
6	1	A	21525	0.04
6	2	G	21525	0.04
7	1	A	21363	0.04
7	2	H	21363	0.04
8	1	B	21216	0.05
8	2	C	21216	0.05
9	1	B	21400	0.04
9	2	D	21400	0.04
10	1	B	21508	0.04
10	2	E	21508	0.04
11	1	B	21429	0.04
11	2	F	21429	0.04
12	1	B	21489	0.04
12	2	G	21489	0.04
13	1	B	21398	0.04
13	2	H	21398	0.04
14	1	C	21473	0.05
14	2	D	21473	0.05
15	1	C	21288	0.05
15	2	E	21288	0.05
16	1	C	21263	0.05
16	2	F	21263	0.05
17	1	C	21568	0.04
17	2	G	21568	0.04
18	1	C	21375	0.05
18	2	H	21375	0.05
19	1	D	21463	0.04
19	2	E	21463	0.04
20	1	D	21445	0.05
20	2	F	21445	0.05
21	1	D	21605	0.04
21	2	G	21605	0.04
22	1	D	21576	0.04
22	2	H	21576	0.04
23	1	E	21433	0.03
23	2	F	21433	0.03
24	1	E	21477	0.04
24	2	G	21477	0.04
25	1	E	21428	0.04
25	2	H	21428	0.04
26	1	F	21614	0.04
26	2	G	21614	0.04
27	1	F	21404	0.05
27	2	H	21404	0.05
28	1	G	21606	0.05
28	2	H	21606	0.05

LS refinement shell

Resolution: 2.2→2.253 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.253	543	-
R_work	0.229	9493	-
all	-	10036	-
obs	-	-	81.71 %

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	1.1237	-0.2905	-0.6814	1.5831	0.4689	2.1324	-0.0314	0.1862	-0.1381	-0.3048	0.0959	-0.1216	0.2201	0.0398	-0.0645	0.1963	-0.0778	0.0386	0.1509	0.0707	0.3722	-1.2303	-7.8039	-6.2882
2	0.765	0.1227	-0.0155	0.8853	-0.1	0.3358	-0.0081	0.0879	-0.0978	-0.1181	0.002	-0.057	0.0778	0.0602	0.0061	0.1211	-0.0233	0.0104	0.1208	0.0498	0.2191	1.9783	1.9789	0.0803
3	3.4696	0.6622	-0.8544	0.9721	-0.5085	0.7486	0.0038	0.0203	-0.1364	-0.0339	-0.0087	0.0896	0.0564	-0.0614	0.0049	0.132	-0.0104	-0.0061	0.0986	0.0184	0.2637	-2.4416	-2.7622	11.1209
4	1.0693	1.0191	-0.582	1.3089	0.5965	5.4926	-0.1635	0.474	-0.204	-0.3427	0.23	-0.2562	-0.152	-0.9248	-0.0665	0.2534	0.0664	0.0416	0.4069	0.0662	0.3549	-5.4363	-0.5667	-21.9164
5	1.7186	0.0156	-0.1323	1.4695	-0.048	1.712	-0.0081	0.2972	-0.2359	-0.2864	0.0146	-0.0806	0.1582	-0.11	-0.0065	0.1615	-0.0804	-0.008	0.1202	0.035	0.3104	-8.828	0.6235	73.5856
6	1.0616	0.1441	0.294	1.5007	-0.1179	0.926	-0.0335	0.1415	-0.0615	-0.2045	0.0513	0.0078	-0.0002	-0.0485	-0.0178	0.097	-0.0586	-0.0023	0.1025	0.0572	0.2488	-4.4598	12.1639	77.4875
7	0.7956	0.1215	-0.0683	0.9023	-0.1199	0.4133	-0.0446	0.0483	-0.1468	-0.1328	0.0136	-0.0912	0.078	0.0767	0.031	0.0946	-0.0433	0.0041	0.0818	0.0364	0.2696	2.77	0.2062	81.0321
8	1.5717	-0.5255	-0.9385	0.7935	-0.0523	3.1722	0.0625	0.401	-0.0507	-0.2724	-0.0019	-0.0155	-0.0553	-0.3198	-0.0606	0.19	-0.0902	-0.02	0.1681	0.0054	0.3731	-12.0691	2.4892	69.4524
9	0.9891	-0.639	1.1143	0.9742	-0.5888	3.5347	-0.0341	0.1247	0.2195	-0.1984	0.0895	0.0024	-0.1997	-0.1155	-0.0553	0.1707	-0.0696	0.0168	0.1435	0.0977	0.3328	11.7528	35.5319	-7.0399
10	0.8757	0.1129	-0.0784	0.8407	0.0797	0.9034	-0.028	0.0916	0.0804	-0.1174	0.0307	-0.0468	-0.0082	0.0141	-0.0027	0.1261	-0.0357	0.0199	0.1037	0.0616	0.2438	10.9917	20.2008	-0.4403
11	0.8777	-0.4373	-0.6283	1.3822	1.2513	3.0034	-0.0775	0.1179	0.1101	-0.1458	-0.0755	0.0931	-0.0092	-0.0368	0.153	0.1167	-0.0255	-0.0116	0.1505	0.088	0.3364	-2.5783	27.8878	-4.59
12	0.595	0.0463	0.1975	0.8368	0.2334	1.1241	-0.0247	0.0844	0.2354	-0.1258	0.0246	-0.0421	-0.1221	0.0275	0	0.1356	-0.0337	0.0086	0.1111	0.0929	0.2941	11.2195	34.0327	1.1331
13	1.2697	-0.1724	0.2411	1.566	-0.5158	2.3488	-0.0055	0.2201	0.1561	-0.2343	0.0219	0.0116	-0.0814	0.0163	-0.0164	0.1465	-0.0746	0.0174	0.1114	0.0332	0.2338	11.8344	34.2288	73.7769
14	1.189	-0.0882	0.1547	1.0349	-0.0857	1.1707	-0.0056	0.1664	0.0269	-0.16	0.0255	0.0178	-0.0145	-0.0029	-0.0199	0.1213	-0.0603	0.0053	0.0805	0.049	0.244	4.7687	22.8245	77.4731
15	0.6996	-0.5296	-0.5546	1.5943	1.449	2.6391	-0.0247	0.0365	0.0985	-0.112	-0.0966	0.1553	-0.1883	-0.355	0.1213	0.0739	-0.0325	-0.0194	0.1421	0.0498	0.3375	-7.2807	35.485	80.3933
16	0.6247	-0.0044	0.3502	1.045	0.0893	0.751	-0.0098	0.1055	0.1615	-0.1572	0.0298	-0.0331	-0.1107	0.0228	-0.02	0.1169	-0.0545	0.0072	0.1057	0.081	0.2775	7.9614	37.2574	79.6733
17	1.2639	0.08	-0.1847	1.5638	-0.1377	1.9604	0.0286	-0.1477	-0.1855	0.1918	0.091	-0.0399	0.1337	-0.0523	-0.1196	0.1532	0.0281	-0.0613	0.1511	0.0439	0.2932	46.378	41.1671	35.837
18	1.0796	0.0409	-0.0264	1.0957	0.0258	0.6384	0.0076	-0.1197	-0.0917	0.1614	0.0231	-0.0139	0.0776	-0.0238	-0.0307	0.1289	-0.0018	-0.0164	0.1188	0.0515	0.2486	39.5925	51.4233	31.651
19	0.8677	0.4613	0.4799	1.696	1.3417	2.3832	0.0006	-0.1017	-0.0952	0.2469	-0.0211	0.0706	0.1804	-0.1071	0.0205	0.1582	-0.0085	0.0047	0.1719	0.0823	0.3809	28.346	43.1713	35.9629
20	0.6181	-0.0834	-0.3152	0.7012	0.3076	0.9682	0.0372	-0.1102	-0.185	0.1656	0.0162	-0.1261	0.0836	0.0693	-0.0534	0.1272	-0.0035	-0.0357	0.1006	0.0908	0.3037	42.3901	37.3768	30.5792
21	0.9147	0.4313	-0.4895	1.2711	-0.3353	1.6931	0.0608	-0.1831	-0.1941	0.2284	0.0355	-0.0318	0.099	-0.0115	-0.0963	0.1221	0.0087	-0.0486	0.1013	0.0727	0.2765	41.7045	42.7668	116.6649
22	0.596	0.0903	0.0724	0.9222	0.1088	0.6915	0.0107	-0.074	-0.0755	0.1168	0.03	0.0198	0.0602	-0.0554	-0.0407	0.0967	-0.0228	-0.0016	0.1117	0.0591	0.2472	34.2929	48.6365	109.8815
23	3.9473	-0.5905	-0.6091	1.2615	0.3086	0.6289	-0.0435	0.0287	-0.2117	0.012	0.0026	-0.1496	0.1179	0.1407	0.041	0.1436	-0.0163	-0.0094	0.0851	0.0424	0.194	39.9487	43.7684	99.7242
24	3.929	-0.067	-3.7214	1.4719	-0.8786	5.3712	-0.0055	-0.6549	-0.2493	0.4553	0.0196	-0.1028	0.1475	0.5897	-0.0141	0.3057	-0.0468	-0.1644	0.2483	0.1644	0.3186	42.9144	46.5442	132.8783
25	1.7247	0.7989	1.1293	1.5126	0.6337	3.75	0.0887	-0.2395	0.3252	0.381	-0.0354	0.0638	-0.089	0.1831	-0.0533	0.1538	0.0228	0.0385	0.1548	0.0407	0.443	29.6407	79.065	38.7437
26	0.9602	0.0847	0.012	0.813	-0.0263	0.9835	0.0424	-0.1184	0.0429	0.1557	-0.0012	-0.0107	-0.0072	0.0513	-0.0412	0.1365	-0.0063	0.0146	0.1116	0.0631	0.2663	32.3227	64.5642	34.1089
27	1.2937	0.0772	0.2022	0.6867	-0.0723	0.3385	0.0485	0.017	0.1626	0.0188	0.0114	0.0667	-0.1042	0.0327	-0.0599	0.1138	-0.0187	0.019	0.0957	0.0728	0.2873	33.0757	78.9364	23.9591
28	4.3926	1.2865	3.9819	1.1902	1.9558	6.0901	0.1822	-0.5576	0.1553	0.2489	-0.0818	0.043	-0.0957	-0.3361	-0.1004	0.1884	-0.0342	0.1121	0.1879	0.0554	0.2757	23.6421	71.3112	51.5494
29	1.1132	0.3673	0.5524	2.1013	0.9769	2.7897	0.0701	-0.1431	0.296	0.4201	0.0698	0.0711	-0.1558	0.2254	-0.14	0.1731	-0.0251	0.0882	0.1056	0.0445	0.399	25.566	82.3233	117.1834
30	1.1019	0.1004	-0.1331	0.9962	-0.008	0.7613	0.0171	-0.1553	0.0228	0.1519	0.0053	0.026	-0.0283	-0.0033	-0.0224	0.1116	-0.0251	0.0196	0.0852	0.0607	0.2478	26.8922	66.4117	111.0792
31	0.538	0.5249	-0.589	1.6737	-1.9265	4.6752	0.0104	-0.1302	0.0282	0.2314	-0.0726	-0.1237	-0.2976	0.2881	0.0622	0.1279	-0.0046	-0.0004	0.1544	0.02	0.2949	41.1168	77.3295	111.895
32	0.9447	-0.0451	0.2764	0.7601	-0.2059	0.9672	0.0385	-0.0969	0.1179	0.1768	0.0041	0.1022	-0.1331	-0.0497	-0.0426	0.1147	-0.0335	0.043	0.0788	0.0523	0.3158	26.2785	80.8299	108.7097

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	2 - 43
2	X-RAY DIFFRACTION	2	A	44 - 300
3	X-RAY DIFFRACTION	3	A	301 - 335
4	X-RAY DIFFRACTION	4	A	336 - 360
5	X-RAY DIFFRACTION	5	B	2 - 72
6	X-RAY DIFFRACTION	6	B	73 - 164
7	X-RAY DIFFRACTION	7	B	165 - 322
8	X-RAY DIFFRACTION	8	B	323 - 360
9	X-RAY DIFFRACTION	9	C	2 - 45
10	X-RAY DIFFRACTION	10	C	46 - 201
11	X-RAY DIFFRACTION	11	C	202 - 240
12	X-RAY DIFFRACTION	12	C	241 - 360
13	X-RAY DIFFRACTION	13	D	2 - 72
14	X-RAY DIFFRACTION	14	D	73 - 208
15	X-RAY DIFFRACTION	15	D	209 - 242
16	X-RAY DIFFRACTION	16	D	243 - 360
17	X-RAY DIFFRACTION	17	E	1 - 74
18	X-RAY DIFFRACTION	18	E	75 - 200
19	X-RAY DIFFRACTION	19	E	201 - 242
20	X-RAY DIFFRACTION	20	E	243 - 360
21	X-RAY DIFFRACTION	21	F	2 - 67
22	X-RAY DIFFRACTION	22	F	68 - 300
23	X-RAY DIFFRACTION	23	F	301 - 335
24	X-RAY DIFFRACTION	24	F	336 - 360
25	X-RAY DIFFRACTION	25	G	2 - 45
26	X-RAY DIFFRACTION	26	G	46 - 227
27	X-RAY DIFFRACTION	27	G	228 - 332
28	X-RAY DIFFRACTION	28	G	333 - 360
29	X-RAY DIFFRACTION	29	H	2 - 46
30	X-RAY DIFFRACTION	30	H	47 - 205
31	X-RAY DIFFRACTION	31	H	206 - 240
32	X-RAY DIFFRACTION	32	H	241 - 359

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