PDB-5fr9: Structure of transaminase ATA-117 arRmut11 from Arthrobacter sp. ...

ID or keywords:

Entry

Database: PDB / ID: 5fr9

Title

Structure of transaminase ATA-117 arRmut11 from Arthrobacter sp. KNK168 inhibited with 1-(4-Bromophenyl)-2-fluoroethylamine

Components

(R)-AMINE TRANSAMINASE

Keywords

TRANSFERASE / TRANSMINASE / AMINOTRANSFERASE / PLP / INHIBITOR / FLUOROAMINE

Function / homology

Function and homology information

aspartate biosynthetic process / branched-chain-amino-acid transaminase activity / L-leucine biosynthetic process / valine biosynthetic process / cytosol
Similarity search - Function

Biological species

ARTHROBACTER SP. (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.81 Å

Authors

Cuetos, A. / Kroutil, W. / Lavandera, I. / Grogan, G.

Citation

Journal: Angew.Chem.Int.Ed.Engl. / Year: 2016
Title: Catalytic Promiscuity of Transaminases: Preparation of Enantioenriched Beta-Fluoroamines by Formal Tandem Hydrodefluorination/Deamination.
Authors: Cuetos, A. / Garcia-Ramos, M. / Fischereder, E. / Diaz-Rodriguez, A. / Grogan, G. / Gotor, V. / Kroutil, W. / Lavandera, I.

History

Deposition	Dec 16, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Mar 2, 2016	Provider: repository / Type: Initial release
Revision 1.1	Jan 10, 2024	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_conn / 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_conn.pdbx_leaving_atom_flag / _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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5fr9.cif.gz	729.1 KB	Display	PDBx/mmCIF format
PDB format	pdb5fr9.ent.gz	597.3 KB	Display	PDB format
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Validation report

Summary document	5fr9_validation.pdf.gz	2.7 MB	Display	wwPDB validaton report
Full document	5fr9_full_validation.pdf.gz	2.8 MB	Display
Data in XML	5fr9_validation.xml.gz	127 KB	Display
Data in CIF	5fr9_validation.cif.gz	169.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fr/5fr9 ftp://data.pdbj.org/pub/pdb/validation_reports/fr/5fr9	HTTPS FTP

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Related structure data

Related structure data	3wwjS S: Starting model for refinement
Similar structure data	6oxc-d 3req-d 6bhj-2 5i42-1 2req-1 6kdo-2 6mfn-d 4b42-d 1wq5-3 1it7-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) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

3wwjS

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (6)

Deposited unit

A: (R)-AMINE TRANSAMINASE

B: (R)-AMINE TRANSAMINASE

C: (R)-AMINE TRANSAMINASE

D: (R)-AMINE TRANSAMINASE

E: (R)-AMINE TRANSAMINASE

F: (R)-AMINE TRANSAMINASE

G: (R)-AMINE TRANSAMINASE

H: (R)-AMINE TRANSAMINASE

I: (R)-AMINE TRANSAMINASE

J: (R)-AMINE TRANSAMINASE

K: (R)-AMINE TRANSAMINASE

L: (R)-AMINE TRANSAMINASE

hetero molecules

448 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

D: (R)-AMINE TRANSAMINASE

F: (R)-AMINE TRANSAMINASE

J: (R)-AMINE TRANSAMINASE

L: (R)-AMINE TRANSAMINASE

hetero molecules

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

2

C: (R)-AMINE TRANSAMINASE

E: (R)-AMINE TRANSAMINASE

I: (R)-AMINE TRANSAMINASE

K: (R)-AMINE TRANSAMINASE

hetero molecules

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

3

A: (R)-AMINE TRANSAMINASE

B: (R)-AMINE TRANSAMINASE

G: (R)-AMINE TRANSAMINASE

H: (R)-AMINE TRANSAMINASE

hetero molecules

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

Unit cell

Length a, b, c (Å)	84.148, 135.506, 197.319
Angle α, β, γ (deg.)	90.00, 100.40, 90.00
Int Tables number	4
Space group name H-M	P12₁1

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	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	1	TYR	TYR	GLN	GLN	B	B	12 - 329	12 - 329
1	2	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	2	TYR	TYR	GLN	GLN	C	C	12 - 329	12 - 329
1	3	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	3	TYR	TYR	GLN	GLN	D	D	12 - 329	12 - 329
1	4	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	4	TYR	TYR	GLN	GLN	E	E	12 - 329	12 - 329
1	5	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	5	TYR	TYR	GLN	GLN	F	F	12 - 329	12 - 329
1	6	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	6	TYR	TYR	GLN	GLN	G	G	12 - 329	12 - 329
1	7	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	7	TYR	TYR	GLN	GLN	H	H	12 - 329	12 - 329
1	8	TYR	TYR	GLN	GLN	A	A	12 - 329	12 - 329
2	8	TYR	TYR	GLN	GLN	I	I	12 - 329	12 - 329
1	9	TYR	TYR	TYR	TYR	A	A	12 - 330	12 - 330
2	9	TYR	TYR	TYR	TYR	J	J	12 - 330	12 - 330
1	10	TYR	TYR	TYR	TYR	A	A	12 - 330	12 - 330
2	10	TYR	TYR	TYR	TYR	K	K	12 - 330	12 - 330
1	11	THR	THR	GLN	GLN	A	A	13 - 329	13 - 329
2	11	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	12	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	12	VAL	VAL	GLN	GLN	C	C	11 - 329	11 - 329
1	13	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	13	VAL	VAL	GLN	GLN	D	D	11 - 329	11 - 329
1	14	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	14	VAL	VAL	GLN	GLN	E	E	11 - 329	11 - 329
1	15	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	15	VAL	VAL	GLN	GLN	F	F	11 - 329	11 - 329
1	16	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	16	VAL	VAL	GLN	GLN	G	G	11 - 329	11 - 329
1	17	VAL	VAL	GLN	GLN	B	B	11 - 329	11 - 329
2	17	VAL	VAL	GLN	GLN	H	H	11 - 329	11 - 329
1	18	VAL	VAL	TYR	TYR	B	B	11 - 330	11 - 330
2	18	VAL	VAL	TYR	TYR	I	I	11 - 330	11 - 330
1	19	TYR	TYR	GLN	GLN	B	B	12 - 329	12 - 329
2	19	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	20	TYR	TYR	GLN	GLN	B	B	12 - 329	12 - 329
2	20	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	21	THR	THR	GLN	GLN	B	B	13 - 329	13 - 329
2	21	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	22	ILE	ILE	GLN	GLN	C	C	10 - 329	10 - 329
2	22	ILE	ILE	GLN	GLN	D	D	10 - 329	10 - 329
1	23	ILE	ILE	TYR	TYR	C	C	10 - 330	10 - 330
2	23	ILE	ILE	TYR	TYR	E	E	10 - 330	10 - 330
1	24	ILE	ILE	GLN	GLN	C	C	10 - 329	10 - 329
2	24	ILE	ILE	GLN	GLN	F	F	10 - 329	10 - 329
1	25	ILE	ILE	TYR	TYR	C	C	10 - 330	10 - 330
2	25	ILE	ILE	TYR	TYR	G	G	10 - 330	10 - 330
1	26	ILE	ILE	TYR	TYR	C	C	10 - 330	10 - 330
2	26	ILE	ILE	TYR	TYR	H	H	10 - 330	10 - 330
1	27	VAL	VAL	GLN	GLN	C	C	11 - 329	11 - 329
2	27	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	28	TYR	TYR	GLN	GLN	C	C	12 - 329	12 - 329
2	28	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	29	TYR	TYR	GLN	GLN	C	C	12 - 329	12 - 329
2	29	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	30	THR	THR	GLN	GLN	C	C	13 - 329	13 - 329
2	30	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	31	ILE	ILE	GLN	GLN	D	D	10 - 329	10 - 329
2	31	ILE	ILE	GLN	GLN	E	E	10 - 329	10 - 329
1	32	GLU	GLU	TYR	TYR	D	D	9 - 330	9 - 330
2	32	GLU	GLU	TYR	TYR	F	F	9 - 330	9 - 330
1	33	ILE	ILE	GLN	GLN	D	D	10 - 329	10 - 329
2	33	ILE	ILE	GLN	GLN	G	G	10 - 329	10 - 329
1	34	ILE	ILE	GLN	GLN	D	D	10 - 329	10 - 329
2	34	ILE	ILE	GLN	GLN	H	H	10 - 329	10 - 329
1	35	VAL	VAL	GLN	GLN	D	D	11 - 329	11 - 329
2	35	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	36	TYR	TYR	GLN	GLN	D	D	12 - 329	12 - 329
2	36	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	37	TYR	TYR	GLN	GLN	D	D	12 - 329	12 - 329
2	37	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	38	THR	THR	GLN	GLN	D	D	13 - 329	13 - 329
2	38	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	39	ILE	ILE	GLN	GLN	E	E	10 - 329	10 - 329
2	39	ILE	ILE	GLN	GLN	F	F	10 - 329	10 - 329
1	40	ILE	ILE	TYR	TYR	E	E	10 - 330	10 - 330
2	40	ILE	ILE	TYR	TYR	G	G	10 - 330	10 - 330
1	41	ILE	ILE	TYR	TYR	E	E	10 - 330	10 - 330
2	41	ILE	ILE	TYR	TYR	H	H	10 - 330	10 - 330
1	42	VAL	VAL	GLN	GLN	E	E	11 - 329	11 - 329
2	42	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	43	TYR	TYR	GLN	GLN	E	E	12 - 329	12 - 329
2	43	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	44	TYR	TYR	GLN	GLN	E	E	12 - 329	12 - 329
2	44	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	45	THR	THR	GLN	GLN	E	E	13 - 329	13 - 329
2	45	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	46	ILE	ILE	GLN	GLN	F	F	10 - 329	10 - 329
2	46	ILE	ILE	GLN	GLN	G	G	10 - 329	10 - 329
1	47	ILE	ILE	GLN	GLN	F	F	10 - 329	10 - 329
2	47	ILE	ILE	GLN	GLN	H	H	10 - 329	10 - 329
1	48	VAL	VAL	GLN	GLN	F	F	11 - 329	11 - 329
2	48	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	49	TYR	TYR	GLN	GLN	F	F	12 - 329	12 - 329
2	49	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	50	TYR	TYR	GLN	GLN	F	F	12 - 329	12 - 329
2	50	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	51	THR	THR	GLN	GLN	F	F	13 - 329	13 - 329
2	51	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	52	ILE	ILE	TYR	TYR	G	G	10 - 330	10 - 330
2	52	ILE	ILE	TYR	TYR	H	H	10 - 330	10 - 330
1	53	VAL	VAL	GLN	GLN	G	G	11 - 329	11 - 329
2	53	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	54	TYR	TYR	GLN	GLN	G	G	12 - 329	12 - 329
2	54	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	55	TYR	TYR	GLN	GLN	G	G	12 - 329	12 - 329
2	55	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	56	THR	THR	GLN	GLN	G	G	13 - 329	13 - 329
2	56	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	57	VAL	VAL	GLN	GLN	H	H	11 - 329	11 - 329
2	57	VAL	VAL	GLN	GLN	I	I	11 - 329	11 - 329
1	58	TYR	TYR	GLN	GLN	H	H	12 - 329	12 - 329
2	58	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	59	TYR	TYR	GLN	GLN	H	H	12 - 329	12 - 329
2	59	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	60	THR	THR	GLN	GLN	H	H	13 - 329	13 - 329
2	60	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	61	TYR	TYR	GLN	GLN	I	I	12 - 329	12 - 329
2	61	TYR	TYR	GLN	GLN	J	J	12 - 329	12 - 329
1	62	TYR	TYR	GLN	GLN	I	I	12 - 329	12 - 329
2	62	TYR	TYR	GLN	GLN	K	K	12 - 329	12 - 329
1	63	THR	THR	GLN	GLN	I	I	13 - 329	13 - 329
2	63	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	64	TYR	TYR	TYR	TYR	J	J	12 - 330	12 - 330
2	64	TYR	TYR	TYR	TYR	K	K	12 - 330	12 - 330
1	65	THR	THR	GLN	GLN	J	J	13 - 329	13 - 329
2	65	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329
1	66	THR	THR	GLN	GLN	K	K	13 - 329	13 - 329
2	66	THR	THR	GLN	GLN	L	L	13 - 329	13 - 329

NCS ensembles :

#1: Protein	(R)-AMINE TRANSAMINASE / TRANSAMINASE ATA-117 ARRMUT11 Mass: 36904.398 Da / Num. of mol.: 12 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) ARTHROBACTER SP. (bacteria) / Variant: KNK-168 / Plasmid: PEG90 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) References: UniProt: F7J696, beta-alanine-pyruvate transaminase
#2: Chemical	ChemComp-9HC / [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate Mass: 428.171 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₆H₁₅BrNO₆P
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 297 / Source method: isolated from a natural source / Formula: H₂O
Sequence details	MUTATIONS AS DETAILED BELOW IN EACH SUBUNIT A-L

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.59 Å³/Da / Density % sol: 52 % / Description: NONE
Crystal grow	pH: 7 Details: 22% (W/V) PEG 3350, 0.2 M MGCL2 IN 0.1 M BIS-TRIS PROPANE BUFFER PH 7.0.

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Data collection

Diffraction	Mean temperature: 120 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.9282
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Nov 28, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9282 Å / Relative weight: 1
Reflection	Resolution: 2.81→48.52 Å / Num. obs: 105927 / % possible obs: 99.4 % / Observed criterion σ(I): 2 / Redundancy: 4.2 % / R_merge(I) obs: 0.06 / Net I/σ(I): 15.5
Reflection shell	Resolution: 2.81→2.86 Å / Redundancy: 4.3 % / R_merge(I) obs: 0.61 / Mean I/σ(I) obs: 2.1 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
XDS		data reduction
SCALA		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3WWJ

3wwj

Resolution: 2.81→194.08 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.932 / SU B: 16.278 / SU ML: 0.308 / Cross valid method: THROUGHOUT / ESU R Free: 0.372 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.23866	5274	5 %	RANDOM
R_work	0.21012	-	-	-
obs	0.21156	100000	99.3 %	-

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: 65.287 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.56 Å²	0 Å²	1.23 Å²
2-	-	3.12 Å²	0 Å²
3-	-	-	-5.74 Å²

Refinement step

Cycle: LAST / Resolution: 2.81→194.08 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28934	0	300	297	29531

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	30026
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	27232
X-RAY DIFFRACTION	r_angle_refined_deg	1.464	1.953	41187
X-RAY DIFFRACTION	r_angle_other_deg	1.659	2.991	62432
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.707	5	3831
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.889	23.477	1231
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.358	15	4166
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	21.024	15	188
X-RAY DIFFRACTION	r_chiral_restr	0.08	0.2	4672
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.021	34461
X-RAY DIFFRACTION	r_gen_planes_other	0.006	0.02	6787
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	4.746	6.765	15360
X-RAY DIFFRACTION	r_mcbond_other	4.745	6.765	15359
X-RAY DIFFRACTION	r_mcangle_it	7.024	10.144	19179
X-RAY DIFFRACTION	r_mcangle_other	7.024	10.144	19180
X-RAY DIFFRACTION	r_scbond_it	4.674	6.839	14666
X-RAY DIFFRACTION	r_scbond_other	4.674	6.84	14666
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	6.881	10.214	22009
X-RAY DIFFRACTION	r_long_range_B_refined	10.696	63.447	121496
X-RAY DIFFRACTION	r_long_range_B_other	10.696	63.447	121497
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	36736	0.05
1	2	B	36736	0.05
2	1	A	35130	0.06
2	2	C	35130	0.06
3	1	A	36302	0.06
3	2	D	36302	0.06
4	1	A	33156	0.06
4	2	E	33156	0.06
5	1	A	35846	0.06
5	2	F	35846	0.06
6	1	A	35940	0.05
6	2	G	35940	0.05
7	1	A	36230	0.05
7	2	H	36230	0.05
8	1	A	31726	0.06
8	2	I	31726	0.06
9	1	A	35122	0.06
9	2	J	35122	0.06
10	1	A	32700	0.07
10	2	K	32700	0.07
11	1	A	31122	0.07
11	2	L	31122	0.07
12	1	B	35496	0.06
12	2	C	35496	0.06
13	1	B	36840	0.06
13	2	D	36840	0.06
14	1	B	33698	0.06
14	2	E	33698	0.06
15	1	B	36148	0.06
15	2	F	36148	0.06
16	1	B	36398	0.05
16	2	G	36398	0.05
17	1	B	36738	0.05
17	2	H	36738	0.05
18	1	B	31790	0.06
18	2	I	31790	0.06
19	1	B	35152	0.06
19	2	J	35152	0.06
20	1	B	32564	0.07
20	2	K	32564	0.07
21	1	B	31084	0.08
21	2	L	31084	0.08
22	1	C	35622	0.06
22	2	D	35622	0.06
23	1	C	32942	0.07
23	2	E	32942	0.07
24	1	C	35254	0.06
24	2	F	35254	0.06
25	1	C	35572	0.06
25	2	G	35572	0.06
26	1	C	35810	0.05
26	2	H	35810	0.05
27	1	C	31300	0.06
27	2	I	31300	0.06
28	1	C	34390	0.06
28	2	J	34390	0.06
29	1	C	32274	0.06
29	2	K	32274	0.06
30	1	C	30826	0.08
30	2	L	30826	0.08
31	1	D	33708	0.06
31	2	E	33708	0.06
32	1	D	36526	0.05
32	2	F	36526	0.05
33	1	D	36380	0.06
33	2	G	36380	0.06
34	1	D	36660	0.05
34	2	H	36660	0.05
35	1	D	31502	0.07
35	2	I	31502	0.07
36	1	D	35324	0.06
36	2	J	35324	0.06
37	1	D	32878	0.06
37	2	K	32878	0.06
38	1	D	31246	0.07
38	2	L	31246	0.07
39	1	E	33486	0.06
39	2	F	33486	0.06
40	1	E	33682	0.06
40	2	G	33682	0.06
41	1	E	33822	0.06
41	2	H	33822	0.06
42	1	E	30498	0.05
42	2	I	30498	0.05
43	1	E	33058	0.06
43	2	J	33058	0.06
44	1	E	30840	0.07
44	2	K	30840	0.07
45	1	E	30228	0.07
45	2	L	30228	0.07
46	1	F	36376	0.06
46	2	G	36376	0.06
47	1	F	36342	0.05
47	2	H	36342	0.05
48	1	F	31784	0.06
48	2	I	31784	0.06
49	1	F	35066	0.06
49	2	J	35066	0.06
50	1	F	32526	0.06
50	2	K	32526	0.06
51	1	F	31198	0.08
51	2	L	31198	0.08
52	1	G	36760	0.06
52	2	H	36760	0.06
53	1	G	31602	0.06
53	2	I	31602	0.06
54	1	G	35390	0.06
54	2	J	35390	0.06
55	1	G	32568	0.06
55	2	K	32568	0.06
56	1	G	31236	0.08
56	2	L	31236	0.08
57	1	H	31748	0.06
57	2	I	31748	0.06
58	1	H	35336	0.06
58	2	J	35336	0.06
59	1	H	32598	0.06
59	2	K	32598	0.06
60	1	H	31210	0.08
60	2	L	31210	0.08
61	1	I	31546	0.06
61	2	J	31546	0.06
62	1	I	29680	0.06
62	2	K	29680	0.06
63	1	I	29388	0.06
63	2	L	29388	0.06
64	1	J	32516	0.06
64	2	K	32516	0.06
65	1	J	31222	0.08
65	2	L	31222	0.08
66	1	K	29660	0.07
66	2	L	29660	0.07

LS refinement shell

Resolution: 2.81→2.883 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.324	374	-
R_work	0.309	7381	-
obs	-	-	99.63 %

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