PDB-4ylh: Crystal structure of DpgC with bound substrate analog and Xe on o...

ID or keywords:

Entry

Database: PDB / ID: 4ylh

Title

Crystal structure of DpgC with bound substrate analog and Xe on oxygen diffusion pathway

Components

DpgC

Keywords

HYDROLASE /

Dioxygenase / Xe complex

Function / homology

Function and homology information

(3,5-dihydroxyphenyl)acetyl-CoA 1,2-dioxygenase / oxidoreductase activity, acting on single donors with incorporation of molecular oxygen, incorporation of two atoms of oxygen / antibiotic biosynthetic process / identical protein binding
Similarity search - Function

Biological species

Streptomyces toyocaensis (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.58 Å

Authors

Li, K. / Di Russo, N.V. / Condurso, H.L. / Roitberg, A.E. / Bruner, S.D.

Funding support

United States, 1items

Citation

Journal: Chem Sci / Year: 2015
Title: Oxygen diffusion pathways in a cofactor-independent dioxygenase.
Authors: Di Russo, N.V. / Condurso, H.L. / Li, K. / Bruner, S.D. / Roitberg, A.E.

History

Deposition	Mar 5, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 5, 2015	Provider: repository / Type: Initial release
Revision 1.1	Jun 8, 2016	Group: Database references
Revision 1.2	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 1.3	Dec 25, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 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	4ylh.cif.gz	987.2 KB	Display	PDBx/mmCIF format
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Validation report

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

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Related structure data

Related structure data	2npgS 2np9 2pg8 S: Starting model for refinement
Similar structure data	2np9-1 5kag-2 5kah-2 5kah-1 5kag-1 2pg8-1 12335 2qgq-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	#222 - Jun 2018 Proteins and Nanoparticles similarity (1)

Deposited unit

A: DpgC

B: DpgC

C: DpgC

D: DpgC

E: DpgC

F: DpgC

G: DpgC

H: DpgC

I: DpgC

J: DpgC

K: DpgC

L: DpgC

hetero molecules

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

1

A: DpgC

B: DpgC

C: DpgC

J: DpgC

K: DpgC

L: DpgC

hetero molecules

defined by author&software
296 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: DpgC

E: DpgC

F: DpgC

G: DpgC

H: DpgC

I: DpgC

hetero molecules

defined by author&software
296 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	139.135, 170.941, 156.003
Angle α, β, γ (deg.)	90.00, 90.02, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Refine code: 0

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	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	1	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
1	2	ASP	ASP	PHE	PHE	A	A	12 - 432	14 - 434
2	2	ASP	ASP	PHE	PHE	C	C	12 - 432	14 - 434
1	3	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	3	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
1	4	ASP	ASP	PHE	PHE	A	A	12 - 432	14 - 434
2	4	ASP	ASP	PHE	PHE	E	E	12 - 432	14 - 434
1	5	ASP	ASP	PHE	PHE	A	A	12 - 432	14 - 434
2	5	ASP	ASP	PHE	PHE	F	F	12 - 432	14 - 434
1	6	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	6	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
1	7	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	7	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
1	8	ASP	ASP	PHE	PHE	A	A	12 - 432	14 - 434
2	8	ASP	ASP	PHE	PHE	I	I	12 - 432	14 - 434
1	9	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	9	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	10	ASP	ASP	ARG	ARG	A	A	12 - 431	14 - 433
2	10	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	11	ASP	ASP	PHE	PHE	A	A	12 - 432	14 - 434
2	11	ASP	ASP	PHE	PHE	L	L	12 - 432	14 - 434
1	12	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	12	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
1	13	THR	THR	ARG	ARG	B	B	11 - 431	13 - 433
2	13	THR	THR	ARG	ARG	D	D	11 - 431	13 - 433
1	14	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	14	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
1	15	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	15	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
1	16	THR	THR	PHE	PHE	B	B	11 - 432	13 - 434
2	16	THR	THR	PHE	PHE	G	G	11 - 432	13 - 434
1	17	THR	THR	PHE	PHE	B	B	11 - 432	13 - 434
2	17	THR	THR	PHE	PHE	H	H	11 - 432	13 - 434
1	18	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	18	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
1	19	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	19	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	20	THR	THR	PHE	PHE	B	B	11 - 432	13 - 434
2	20	THR	THR	PHE	PHE	K	K	11 - 432	13 - 434
1	21	ASP	ASP	ARG	ARG	B	B	12 - 431	14 - 433
2	21	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433
1	22	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
2	22	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
1	23	ASP	ASP	PHE	PHE	C	C	12 - 432	14 - 434
2	23	ASP	ASP	PHE	PHE	E	E	12 - 432	14 - 434
1	24	ASP	ASP	PHE	PHE	C	C	12 - 432	14 - 434
2	24	ASP	ASP	PHE	PHE	F	F	12 - 432	14 - 434
1	25	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
2	25	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
1	26	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
2	26	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
1	27	ASP	ASP	PHE	PHE	C	C	12 - 432	14 - 434
2	27	ASP	ASP	PHE	PHE	I	I	12 - 432	14 - 434
1	28	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
2	28	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	29	ASP	ASP	ARG	ARG	C	C	12 - 431	14 - 433
2	29	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	30	ASP	ASP	PHE	PHE	C	C	12 - 432	14 - 434
2	30	ASP	ASP	PHE	PHE	L	L	12 - 432	14 - 434
1	31	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
2	31	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
1	32	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
2	32	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
1	33	THR	THR	ARG	ARG	D	D	11 - 431	13 - 433
2	33	THR	THR	ARG	ARG	G	G	11 - 431	13 - 433
1	34	THR	THR	ARG	ARG	D	D	11 - 431	13 - 433
2	34	THR	THR	ARG	ARG	H	H	11 - 431	13 - 433
1	35	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
2	35	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
1	36	ASP	ASP	PHE	PHE	D	D	12 - 432	14 - 434
2	36	ASP	ASP	PHE	PHE	J	J	12 - 432	14 - 434
1	37	THR	THR	ARG	ARG	D	D	11 - 431	13 - 433
2	37	THR	THR	ARG	ARG	K	K	11 - 431	13 - 433
1	38	ASP	ASP	ARG	ARG	D	D	12 - 431	14 - 433
2	38	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433
1	39	ASP	ASP	PHE	PHE	E	E	12 - 432	14 - 434
2	39	ASP	ASP	PHE	PHE	F	F	12 - 432	14 - 434
1	40	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
2	40	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
1	41	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
2	41	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
1	42	ASP	ASP	PHE	PHE	E	E	12 - 432	14 - 434
2	42	ASP	ASP	PHE	PHE	I	I	12 - 432	14 - 434
1	43	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
2	43	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	44	ASP	ASP	ARG	ARG	E	E	12 - 431	14 - 433
2	44	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	45	ASP	ASP	PHE	PHE	E	E	12 - 432	14 - 434
2	45	ASP	ASP	PHE	PHE	L	L	12 - 432	14 - 434
1	46	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
2	46	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
1	47	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
2	47	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
1	48	ASP	ASP	PHE	PHE	F	F	12 - 432	14 - 434
2	48	ASP	ASP	PHE	PHE	I	I	12 - 432	14 - 434
1	49	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
2	49	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	50	ASP	ASP	ARG	ARG	F	F	12 - 431	14 - 433
2	50	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	51	ASP	ASP	PHE	PHE	F	F	12 - 432	14 - 434
2	51	ASP	ASP	PHE	PHE	L	L	12 - 432	14 - 434
1	52	THR	THR	PHE	PHE	G	G	11 - 432	13 - 434
2	52	THR	THR	PHE	PHE	H	H	11 - 432	13 - 434
1	53	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
2	53	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
1	54	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
2	54	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	55	THR	THR	PHE	PHE	G	G	11 - 432	13 - 434
2	55	THR	THR	PHE	PHE	K	K	11 - 432	13 - 434
1	56	ASP	ASP	ARG	ARG	G	G	12 - 431	14 - 433
2	56	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433
1	57	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
2	57	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
1	58	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
2	58	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	59	THR	THR	PHE	PHE	H	H	11 - 432	13 - 434
2	59	THR	THR	PHE	PHE	K	K	11 - 432	13 - 434
1	60	ASP	ASP	ARG	ARG	H	H	12 - 431	14 - 433
2	60	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433
1	61	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
2	61	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
1	62	ASP	ASP	ARG	ARG	I	I	12 - 431	14 - 433
2	62	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	63	ASP	ASP	PHE	PHE	I	I	12 - 432	14 - 434
2	63	ASP	ASP	PHE	PHE	L	L	12 - 432	14 - 434
1	64	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
2	64	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
1	65	ASP	ASP	ARG	ARG	J	J	12 - 431	14 - 433
2	65	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433
1	66	ASP	ASP	ARG	ARG	K	K	12 - 431	14 - 433
2	66	ASP	ASP	ARG	ARG	L	L	12 - 431	14 - 433

NCS ensembles :

#1: Protein	DpgC / Enoyl-CoA hydratase Mass: 48369.262 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces toyocaensis (bacteria) / Gene: BU52_01220 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q8KLK7
#2: Chemical	ChemComp-XE / XENON / Xenon Mass: 131.293 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Xe
#3: Chemical	ChemComp-YE1 / [(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-4-({3-[(2-{[(3,5-DIHYDROXYPHENYL)ACETYL]AMINO}ETHYL)AMINO]-3-OXOPROPYL}AMINO)-3-HYDROXY-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE Mass: 900.615 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₂₉H₄₃N₈O₁₉P₃
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 704 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION

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Sample preparation

Crystal	Density Matthews: 3.32 Å³/Da / Density % sol: 62.94 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 5.6 Details: 165 mM ammonium acetate, and 24% (w/v) PEG 4000, pH 5.6 PH range: 5.6

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

NSLS

/ Beamline: X12B / Wavelength: 1.5 Å

Detector

Type: ADSC QUANTUM 4 / Detector: CCD / Date: Aug 16, 2006

Radiation

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

Radiation wavelength

Wavelength: 1.5 Å / Relative weight: 1

Reflection twin

Crystal-ID	ID	Operator	Domain-ID	Fraction
1	1	H, K, L	1	0.515
1	1	-h,-k,l	2	0.485

Reflection

Resolution: 2.58→39.52 Å / Num. obs: 228105 / % possible obs: 99.7 % / Redundancy: 3.4 % / R_merge(I) obs: 0.07636 / R_sym value: 0.0907 / Net I/av σ(I): 12.36 / Net I/σ(I): 0.0907

Reflection shell

Resolution: 2.58→2.672 Å / Redundancy: 3.3 % / R_merge(I) obs: 0.3614 / Mean I/σ(I) obs: 3.56 / % possible all: 97.54

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0073	refinement
XDS	Darwin9.8.0.	data reduction
Aimless	0.2.8	data scaling
MOLREP	11.2.05	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2NPG

2npg

Resolution: 2.58→39.52 Å / Cor.coef. F_o:F_c: 0.954 / Cor.coef. F_o:F_c free: 0.936 / SU B: 5.569 / SU ML: 0.128 / Cross valid method: THROUGHOUT / ESU R: 0.084 / ESU R Free: 0.05 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.20822	11219	5 %	RANDOM
R_work	0.17126	-	-	-
obs	0.17307	214711	98.74 %	-

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: 38.18 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-13.72 Å²	0 Å²	8.63 Å²
2-	-	31.08 Å²	0 Å²
3-	-	-	-17.36 Å²

Refinement step

Cycle: LAST / Resolution: 2.58→39.52 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	38920	0	720	704	40344

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.018	0.019	40533
X-RAY DIFFRACTION	r_bond_other_d	0.01	0.02	39249
X-RAY DIFFRACTION	r_angle_refined_deg	1.747	1.978	55093
X-RAY DIFFRACTION	r_angle_other_deg	1.649	2.997	89479
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.839	5	5071
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.82	22.036	1866
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.188	15	6480
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	19.283	15	518
X-RAY DIFFRACTION	r_chiral_restr	0.094	0.2	6129
X-RAY DIFFRACTION	r_gen_planes_refined	0.012	0.021	46035
X-RAY DIFFRACTION	r_gen_planes_other	0.009	0.02	9507
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	4.037	3.68	20284
X-RAY DIFFRACTION	r_mcbond_other	4.037	3.68	20283
X-RAY DIFFRACTION	r_mcangle_it	5.887	5.517	25355
X-RAY DIFFRACTION	r_mcangle_other	5.887	5.517	25356
X-RAY DIFFRACTION	r_scbond_it	4.583	4.038	20249
X-RAY DIFFRACTION	r_scbond_other	4.583	4.038	20249
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	6.877	5.924	29739
X-RAY DIFFRACTION	r_long_range_B_refined	9.145	29.271	45649
X-RAY DIFFRACTION	r_long_range_B_other	9.145	29.282	45593
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	25694	0.06
1	2	B	25694	0.06
2	1	A	25866	0.06
2	2	C	25866	0.06
3	1	A	26190	0.05
3	2	D	26190	0.05
4	1	A	25851	0.06
4	2	E	25851	0.06
5	1	A	25804	0.06
5	2	F	25804	0.06
6	1	A	26095	0.05
6	2	G	26095	0.05
7	1	A	25438	0.06
7	2	H	25438	0.06
8	1	A	25922	0.06
8	2	I	25922	0.06
9	1	A	25881	0.06
9	2	J	25881	0.06
10	1	A	25826	0.06
10	2	K	25826	0.06
11	1	A	25930	0.05
11	2	L	25930	0.05
12	1	B	25883	0.07
12	2	C	25883	0.07
13	1	B	25990	0.07
13	2	D	25990	0.07
14	1	B	26203	0.06
14	2	E	26203	0.06
15	1	B	25829	0.07
15	2	F	25829	0.07
16	1	B	26010	0.06
16	2	G	26010	0.06
17	1	B	26320	0.06
17	2	H	26320	0.06
18	1	B	25974	0.07
18	2	I	25974	0.07
19	1	B	25897	0.07
19	2	J	25897	0.07
20	1	B	26469	0.06
20	2	K	26469	0.06
21	1	B	25975	0.07
21	2	L	25975	0.07
22	1	C	25980	0.07
22	2	D	25980	0.07
23	1	C	25847	0.07
23	2	E	25847	0.07
24	1	C	26272	0.07
24	2	F	26272	0.07
25	1	C	25757	0.07
25	2	G	25757	0.07
26	1	C	25555	0.08
26	2	H	25555	0.08
27	1	C	26359	0.06
27	2	I	26359	0.06
28	1	C	25784	0.08
28	2	J	25784	0.08
29	1	C	25932	0.08
29	2	K	25932	0.08
30	1	C	26250	0.06
30	2	L	26250	0.06
31	1	D	26071	0.06
31	2	E	26071	0.06
32	1	D	26091	0.06
32	2	F	26091	0.06
33	1	D	26426	0.05
33	2	G	26426	0.05
34	1	D	25768	0.07
34	2	H	25768	0.07
35	1	D	26104	0.05
35	2	I	26104	0.05
36	1	D	26233	0.06
36	2	J	26233	0.06
37	1	D	26089	0.06
37	2	K	26089	0.06
38	1	D	26145	0.05
38	2	L	26145	0.05
39	1	E	25979	0.07
39	2	F	25979	0.07
40	1	E	26006	0.06
40	2	G	26006	0.06
41	1	E	26166	0.05
41	2	H	26166	0.05
42	1	E	26093	0.06
42	2	I	26093	0.06
43	1	E	25948	0.06
43	2	J	25948	0.06
44	1	E	26302	0.05
44	2	K	26302	0.05
45	1	E	25982	0.06
45	2	L	25982	0.06
46	1	F	26134	0.06
46	2	G	26134	0.06
47	1	F	25784	0.07
47	2	H	25784	0.07
48	1	F	26486	0.05
48	2	I	26486	0.05
49	1	F	26101	0.06
49	2	J	26101	0.06
50	1	F	25846	0.07
50	2	K	25846	0.07
51	1	F	26195	0.06
51	2	L	26195	0.06
52	1	G	25937	0.06
52	2	H	25937	0.06
53	1	G	26077	0.06
53	2	I	26077	0.06
54	1	G	26229	0.05
54	2	J	26229	0.05
55	1	G	26033	0.06
55	2	K	26033	0.06
56	1	G	26026	0.06
56	2	L	26026	0.06
57	1	H	25786	0.07
57	2	I	25786	0.07
58	1	H	25782	0.07
58	2	J	25782	0.07
59	1	H	26143	0.06
59	2	K	26143	0.06
60	1	H	25652	0.07
60	2	L	25652	0.07
61	1	I	26063	0.06
61	2	J	26063	0.06
62	1	I	25935	0.07
62	2	K	25935	0.07
63	1	I	26261	0.06
63	2	L	26261	0.06
64	1	J	25826	0.07
64	2	K	25826	0.07
65	1	J	25923	0.06
65	2	L	25923	0.06
66	1	K	26038	0.06
66	2	L	26038	0.06

LS refinement shell

Resolution: 2.58→2.646 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.299	773	-
R_work	0.228	15092	-
obs	-	-	94.43 %

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