PDB-6xb9: Crystal structure of Azotobacter vinelandii 3-mercaptopropionic a...

ID or keywords:

Entry

Database: PDB / ID: 6xb9

Title

Crystal structure of Azotobacter vinelandii 3-mercaptopropionic acid dioxygenase in complex with 3-hydroxypropionic acid

Components

Cysteine dioxygenase type I protein

Keywords

OXIDOREDUCTASE / non-heme iron / competitive inhibitor / facial triad

Function / homology

Cysteine dioxygenase type I / Cysteine dioxygenase type I / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / RmlC-like cupin domain superfamily / RmlC-like jelly roll fold / iron ion binding / 3-HYDROXY-PROPANOIC ACID / : / Cysteine dioxygenase type I protein

Function and homology information

Biological species

Azotobacter vinelandii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.25 Å

Authors

Kiser, P.D. / Khadka, N. / Shi, W. / Pierce, B.S.

Citation

Journal: J.Biol.Chem. / Year: 2021
Title: Structure of 3-mercaptopropionic acid dioxygenase with a substrate analog reveals bidentate substrate binding at the iron center.
Authors: York, N.J. / Lockart, M.M. / Sardar, S. / Khadka, N. / Shi, W. / Stenkamp, R.E. / Zhang, J. / Kiser, P.D. / Pierce, B.S.

History

Deposition	Jun 5, 2020	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 3, 2021	Provider: repository / Type: Initial release
Revision 1.1	Mar 17, 2021	Group: Database references / Category: citation / citation_author Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	Jul 14, 2021	Group: Database references / Category: citation / Item: _citation.journal_volume
Revision 1.3	Oct 18, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim 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_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

PDBx/mmCIF format	6xb9.cif.gz	469.1 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	6xb9_validation.pdf.gz	11.9 MB	Display	wwPDB validaton report
Full document	6xb9_full_validation.pdf.gz	12.3 MB	Display
Data in XML	6xb9_validation.xml.gz	82.1 KB	Display
Data in CIF	6xb9_validation.cif.gz	108.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xb/6xb9 ftp://data.pdbj.org/pub/pdb/validation_reports/xb/6xb9	HTTPS FTP

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Related structure data

Related structure data	7kovC 4tlfS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7kov-1 4hsj-1 1s5k-d 5oi9-2 1mow-3 4rm5-5 4esj-2 1mxg-d 3rbi-d 6jew-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) 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

7kovC

4tlfS

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Cysteine dioxygenase type I protein

B: Cysteine dioxygenase type I protein

C: Cysteine dioxygenase type I protein

D: Cysteine dioxygenase type I protein

E: Cysteine dioxygenase type I protein

F: Cysteine dioxygenase type I protein

G: Cysteine dioxygenase type I protein

H: Cysteine dioxygenase type I protein

I: Cysteine dioxygenase type I protein

J: Cysteine dioxygenase type I protein

K: Cysteine dioxygenase type I protein

L: Cysteine dioxygenase type I protein

hetero molecules

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

1

A: Cysteine dioxygenase type I protein

hetero molecules

F: Cysteine dioxygenase type I protein

hetero molecules

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

2

B: Cysteine dioxygenase type I protein

G: Cysteine dioxygenase type I protein

hetero molecules

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

3

H: Cysteine dioxygenase type I protein

hetero molecules

C: Cysteine dioxygenase type I protein

hetero molecules

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

4

D: Cysteine dioxygenase type I protein

E: Cysteine dioxygenase type I protein

hetero molecules

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

5

I: Cysteine dioxygenase type I protein

K: Cysteine dioxygenase type I protein

hetero molecules

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

6

J: Cysteine dioxygenase type I protein

L: Cysteine dioxygenase type I protein

hetero molecules

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

Unit cell

Length a, b, c (Å)	178.219, 178.219, 75.915
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	144
Space group name H-M	P3₁

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	LEU	LEU	LYS	LYS	A	A	6 - 197	6 - 197
2	1	LEU	LEU	LYS	LYS	B	B	6 - 197	6 - 197
1	2	PRO	PRO	GLN	GLN	A	A	5 - 195	5 - 195
2	2	PRO	PRO	GLN	GLN	C	C	5 - 195	5 - 195
1	3	LEU	LEU	LYS	LYS	A	A	6 - 197	6 - 197
2	3	LEU	LEU	LYS	LYS	D	D	6 - 197	6 - 197
1	4	LEU	LEU	LYS	LYS	A	A	6 - 197	6 - 197
2	4	LEU	LEU	LYS	LYS	E	E	6 - 197	6 - 197
1	5	LEU	LEU	GLU	GLU	A	A	6 - 198	6 - 198
2	5	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
1	6	PRO	PRO	GLU	GLU	A	A	5 - 198	5 - 198
2	6	PRO	PRO	GLU	GLU	G	G	5 - 198	5 - 198
1	7	PRO	PRO	GLU	GLU	A	A	5 - 198	5 - 198
2	7	PRO	PRO	GLU	GLU	H	H	5 - 198	5 - 198
1	8	LEU	LEU	TRP	TRP	A	A	6 - 193	6 - 193
2	8	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	9	PRO	PRO	GLU	GLU	A	A	5 - 198	5 - 198
2	9	PRO	PRO	GLU	GLU	J	J	5 - 198	5 - 198
1	10	LEU	LEU	LYS	LYS	A	A	6 - 197	6 - 197
2	10	LEU	LEU	LYS	LYS	K	K	6 - 197	6 - 197
1	11	LEU	LEU	TRP	TRP	A	A	6 - 193	6 - 193
2	11	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	12	LEU	LEU	GLN	GLN	B	B	6 - 195	6 - 195
2	12	LEU	LEU	GLN	GLN	C	C	6 - 195	6 - 195
1	13	LEU	LEU	GLU	GLU	B	B	6 - 198	6 - 198
2	13	LEU	LEU	GLU	GLU	D	D	6 - 198	6 - 198
1	14	LEU	LEU	GLU	GLU	B	B	6 - 198	6 - 198
2	14	LEU	LEU	GLU	GLU	E	E	6 - 198	6 - 198
1	15	LEU	LEU	GLU	GLU	B	B	6 - 198	6 - 198
2	15	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
1	16	LEU	LEU	LYS	LYS	B	B	6 - 197	6 - 197
2	16	LEU	LEU	LYS	LYS	G	G	6 - 197	6 - 197
1	17	LEU	LEU	LYS	LYS	B	B	6 - 197	6 - 197
2	17	LEU	LEU	LYS	LYS	H	H	6 - 197	6 - 197
1	18	LEU	LEU	TRP	TRP	B	B	6 - 193	6 - 193
2	18	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	19	LEU	LEU	LYS	LYS	B	B	6 - 197	6 - 197
2	19	LEU	LEU	LYS	LYS	J	J	6 - 197	6 - 197
1	20	LEU	LEU	GLU	GLU	B	B	6 - 198	6 - 198
2	20	LEU	LEU	GLU	GLU	K	K	6 - 198	6 - 198
1	21	LEU	LEU	TRP	TRP	B	B	6 - 193	6 - 193
2	21	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	22	LEU	LEU	GLN	GLN	C	C	6 - 195	6 - 195
2	22	LEU	LEU	GLN	GLN	D	D	6 - 195	6 - 195
1	23	LEU	LEU	GLN	GLN	C	C	6 - 195	6 - 195
2	23	LEU	LEU	GLN	GLN	E	E	6 - 195	6 - 195
1	24	LEU	LEU	SER	SER	C	C	6 - 196	6 - 196
2	24	LEU	LEU	SER	SER	F	F	6 - 196	6 - 196
1	25	PRO	PRO	GLN	GLN	C	C	5 - 195	5 - 195
2	25	PRO	PRO	GLN	GLN	G	G	5 - 195	5 - 195
1	26	PRO	PRO	GLN	GLN	C	C	5 - 195	5 - 195
2	26	PRO	PRO	GLN	GLN	H	H	5 - 195	5 - 195
1	27	LEU	LEU	TRP	TRP	C	C	6 - 193	6 - 193
2	27	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	28	PRO	PRO	GLN	GLN	C	C	5 - 195	5 - 195
2	28	PRO	PRO	GLN	GLN	J	J	5 - 195	5 - 195
1	29	LEU	LEU	GLN	GLN	C	C	6 - 195	6 - 195
2	29	LEU	LEU	GLN	GLN	K	K	6 - 195	6 - 195
1	30	LEU	LEU	TRP	TRP	C	C	6 - 193	6 - 193
2	30	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	31	LEU	LEU	GLU	GLU	D	D	6 - 198	6 - 198
2	31	LEU	LEU	GLU	GLU	E	E	6 - 198	6 - 198
1	32	LEU	LEU	GLU	GLU	D	D	6 - 198	6 - 198
2	32	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
1	33	LEU	LEU	LYS	LYS	D	D	6 - 197	6 - 197
2	33	LEU	LEU	LYS	LYS	G	G	6 - 197	6 - 197
1	34	LEU	LEU	LYS	LYS	D	D	6 - 197	6 - 197
2	34	LEU	LEU	LYS	LYS	H	H	6 - 197	6 - 197
1	35	LEU	LEU	TRP	TRP	D	D	6 - 193	6 - 193
2	35	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	36	LEU	LEU	LYS	LYS	D	D	6 - 197	6 - 197
2	36	LEU	LEU	LYS	LYS	J	J	6 - 197	6 - 197
1	37	LEU	LEU	GLU	GLU	D	D	6 - 198	6 - 198
2	37	LEU	LEU	GLU	GLU	K	K	6 - 198	6 - 198
1	38	LEU	LEU	TRP	TRP	D	D	6 - 193	6 - 193
2	38	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	39	LEU	LEU	GLU	GLU	E	E	6 - 198	6 - 198
2	39	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
1	40	LEU	LEU	LYS	LYS	E	E	6 - 197	6 - 197
2	40	LEU	LEU	LYS	LYS	G	G	6 - 197	6 - 197
1	41	LEU	LEU	LYS	LYS	E	E	6 - 197	6 - 197
2	41	LEU	LEU	LYS	LYS	H	H	6 - 197	6 - 197
1	42	LEU	LEU	TRP	TRP	E	E	6 - 193	6 - 193
2	42	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	43	LEU	LEU	LYS	LYS	E	E	6 - 197	6 - 197
2	43	LEU	LEU	LYS	LYS	J	J	6 - 197	6 - 197
1	44	LEU	LEU	GLU	GLU	E	E	6 - 198	6 - 198
2	44	LEU	LEU	GLU	GLU	K	K	6 - 198	6 - 198
1	45	LEU	LEU	TRP	TRP	E	E	6 - 193	6 - 193
2	45	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	46	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
2	46	LEU	LEU	GLU	GLU	G	G	6 - 198	6 - 198
1	47	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
2	47	LEU	LEU	GLU	GLU	H	H	6 - 198	6 - 198
1	48	LEU	LEU	ASP	ASP	F	F	6 - 194	6 - 194
2	48	LEU	LEU	ASP	ASP	I	I	6 - 194	6 - 194
1	49	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
2	49	LEU	LEU	GLU	GLU	J	J	6 - 198	6 - 198
1	50	LEU	LEU	GLU	GLU	F	F	6 - 198	6 - 198
2	50	LEU	LEU	GLU	GLU	K	K	6 - 198	6 - 198
1	51	LEU	LEU	ASP	ASP	F	F	6 - 194	6 - 194
2	51	LEU	LEU	ASP	ASP	L	L	6 - 194	6 - 194
1	52	PRO	PRO	GLU	GLU	G	G	5 - 198	5 - 198
2	52	PRO	PRO	GLU	GLU	H	H	5 - 198	5 - 198
1	53	LEU	LEU	TRP	TRP	G	G	6 - 193	6 - 193
2	53	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	54	PRO	PRO	GLU	GLU	G	G	5 - 198	5 - 198
2	54	PRO	PRO	GLU	GLU	J	J	5 - 198	5 - 198
1	55	LEU	LEU	LYS	LYS	G	G	6 - 197	6 - 197
2	55	LEU	LEU	LYS	LYS	K	K	6 - 197	6 - 197
1	56	LEU	LEU	TRP	TRP	G	G	6 - 193	6 - 193
2	56	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	57	LEU	LEU	TRP	TRP	H	H	6 - 193	6 - 193
2	57	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
1	58	PRO	PRO	GLU	GLU	H	H	5 - 198	5 - 198
2	58	PRO	PRO	GLU	GLU	J	J	5 - 198	5 - 198
1	59	LEU	LEU	LYS	LYS	H	H	6 - 197	6 - 197
2	59	LEU	LEU	LYS	LYS	K	K	6 - 197	6 - 197
1	60	LEU	LEU	TRP	TRP	H	H	6 - 193	6 - 193
2	60	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	61	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
2	61	LEU	LEU	TRP	TRP	J	J	6 - 193	6 - 193
1	62	LEU	LEU	TRP	TRP	I	I	6 - 193	6 - 193
2	62	LEU	LEU	TRP	TRP	K	K	6 - 193	6 - 193
1	63	LEU	LEU	ASP	ASP	I	I	6 - 194	6 - 194
2	63	LEU	LEU	ASP	ASP	L	L	6 - 194	6 - 194
1	64	LEU	LEU	LYS	LYS	J	J	6 - 197	6 - 197
2	64	LEU	LEU	LYS	LYS	K	K	6 - 197	6 - 197
1	65	LEU	LEU	TRP	TRP	J	J	6 - 193	6 - 193
2	65	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193
1	66	LEU	LEU	TRP	TRP	K	K	6 - 193	6 - 193
2	66	LEU	LEU	TRP	TRP	L	L	6 - 193	6 - 193

NCS ensembles :

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Cysteine dioxygenase type I protein Mass: 23411.135 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Azotobacter vinelandii (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: C1DN94

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Non-polymers , 5 types, 436 molecules

#2: Chemical	ChemComp-FE / FE (III) ION Mass: 55.845 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-3OH / 3-HYDROXY-PROPANOIC ACID Mass: 90.078 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₃H₆O₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Cl / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 395 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	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: 2.48 Å³/Da / Density % sol: 50.36 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 6 Details: 100 mM MES-NaOH, pH 6, 30 % w/v poly(acrylic acid sodium salt) 5100, 10 % v/v ethanol, 50 mM MgCl2

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS-II

/ Beamline: 17-ID-2 / Wavelength: 0.979339 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 2, 2018

Radiation

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

Radiation wavelength

Wavelength: 0.979339 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.663
1	1	K, H, -L	2	0.337

Reflection

Resolution: 2.25→50 Å / Num. obs: 127973 / % possible obs: 99.9 % / Redundancy: 4.4 % / CC_1/2: 0.993 / R_merge(I) obs: 0.15 / Net I/σ(I): 6.35

Reflection shell

Resolution: 2.25→2.39 Å / R_merge(I) obs: 1.642 / Mean I/σ(I) obs: 0.78 / Num. unique obs: 20673 / CC_1/2: 0.484

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0258	refinement
PDB_EXTRACT	3.25	data extraction
XDS		data reduction
XDS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4TLF

4tlf

Resolution: 2.25→46.26 Å / Cor.coef. F_o:F_c: 0.958 / Cor.coef. F_o:F_c free: 0.941 / SU B: 3.253 / SU ML: 0.088 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.061 / ESU R Free: 0.043 / 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	0.2256	6243	4.9 %	RANDOM
R_work	0.1956	-	-	-
obs	0.1971	121709	99.84 %	-

Solvent computation

Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1 Å / Solvent model: MASK

Displacement parameters

B_iso max: 132.81 Å² / B_iso mean: 52.731 Å² / B_iso min: 31.04 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	15.91 Å²	0 Å²	0 Å²
2-	-	15.91 Å²	0 Å²
3-	-	-	-31.81 Å²

Refinement step

Cycle: final / Resolution: 2.25→46.26 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	18363	0	101	395	18859
B_iso mean	-	-	54.19	50.14	-
Num. residues	-	-	-	-	2303

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	19012
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	17099
X-RAY DIFFRACTION	r_angle_refined_deg	1.272	1.642	25734
X-RAY DIFFRACTION	r_angle_other_deg	1.135	1.58	39538
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.123	5	2290
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	28.926	20.646	1223
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.913	15	2921
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	20.777	15	214
X-RAY DIFFRACTION	r_chiral_restr	0.048	0.2	2234
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	21706
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4392

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	6224	0.05
1	2	B	6224	0.05
2	1	A	6214	0.03
2	2	C	6214	0.03
3	1	A	6244	0.05
3	2	D	6244	0.05
4	1	A	6258	0.04
4	2	E	6258	0.04
5	1	A	6111	0.04
5	2	F	6111	0.04
6	1	A	6328	0.04
6	2	G	6328	0.04
7	1	A	6310	0.03
7	2	H	6310	0.03
8	1	A	6136	0.04
8	2	I	6136	0.04
9	1	A	6294	0.05
9	2	J	6294	0.05
10	1	A	6225	0.05
10	2	K	6225	0.05
11	1	A	6083	0.04
11	2	L	6083	0.04
12	1	B	6229	0.03
12	2	C	6229	0.03
13	1	B	6238	0.06
13	2	D	6238	0.06
14	1	B	6324	0.03
14	2	E	6324	0.03
15	1	B	6114	0.04
15	2	F	6114	0.04
16	1	B	6241	0.04
16	2	G	6241	0.04
17	1	B	6213	0.04
17	2	H	6213	0.04
18	1	B	6152	0.03
18	2	I	6152	0.03
19	1	B	6246	0.03
19	2	J	6246	0.03
20	1	B	6239	0.05
20	2	K	6239	0.05
21	1	B	6090	0.04
21	2	L	6090	0.04
22	1	C	6169	0.04
22	2	D	6169	0.04
23	1	C	6251	0.02
23	2	E	6251	0.02
24	1	C	6050	0.03
24	2	F	6050	0.03
25	1	C	6220	0.03
25	2	G	6220	0.03
26	1	C	6210	0.03
26	2	H	6210	0.03
27	1	C	6167	0.03
27	2	I	6167	0.03
28	1	C	6206	0.03
28	2	J	6206	0.03
29	1	C	6178	0.04
29	2	K	6178	0.04
30	1	C	6106	0.03
30	2	L	6106	0.03
31	1	D	6303	0.04
31	2	E	6303	0.04
32	1	D	6123	0.03
32	2	F	6123	0.03
33	1	D	6301	0.04
33	2	G	6301	0.04
34	1	D	6292	0.03
34	2	H	6292	0.03
35	1	D	6153	0.05
35	2	I	6153	0.05
36	1	D	6279	0.05
36	2	J	6279	0.05
37	1	D	6291	0.05
37	2	K	6291	0.05
38	1	D	6111	0.04
38	2	L	6111	0.04
39	1	E	6138	0.03
39	2	F	6138	0.03
40	1	E	6266	0.04
40	2	G	6266	0.04
41	1	E	6244	0.03
41	2	H	6244	0.03
42	1	E	6183	0.04
42	2	I	6183	0.04
43	1	E	6250	0.03
43	2	J	6250	0.03
44	1	E	6273	0.04
44	2	K	6273	0.04
45	1	E	6111	0.04
45	2	L	6111	0.04
46	1	F	6122	0.03
46	2	G	6122	0.03
47	1	F	6106	0.03
47	2	H	6106	0.03
48	1	F	5998	0.03
48	2	I	5998	0.03
49	1	F	6099	0.04
49	2	J	6099	0.04
50	1	F	6082	0.04
50	2	K	6082	0.04
51	1	F	5968	0.04
51	2	L	5968	0.04
52	1	G	6354	0.02
52	2	H	6354	0.02
53	1	G	6149	0.04
53	2	I	6149	0.04
54	1	G	6341	0.04
54	2	J	6341	0.04
55	1	G	6260	0.04
55	2	K	6260	0.04
56	1	G	6109	0.04
56	2	L	6109	0.04
57	1	H	6152	0.04
57	2	I	6152	0.04
58	1	H	6322	0.04
58	2	J	6322	0.04
59	1	H	6241	0.04
59	2	K	6241	0.04
60	1	H	6096	0.04
60	2	L	6096	0.04
61	1	I	6141	0.04
61	2	J	6141	0.04
62	1	I	6118	0.05
62	2	K	6118	0.05
63	1	I	6131	0.05
63	2	L	6131	0.05
64	1	J	6238	0.04
64	2	K	6238	0.04
65	1	J	6101	0.04
65	2	L	6101	0.04
66	1	K	6060	0.05
66	2	L	6060	0.05

LS refinement shell

Resolution: 2.25→2.307 Å / R_factor R_free error: 0

	R_factor	Num. reflection	% reflection
R_free	0.331	460	-
R_work	0.281	8982	-
obs	-	-	99.18 %

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