PDB-5ejd: The crystal structure of holo T3CT

ID or keywords:

Entry

Database: PDB / ID: 5ejd

Title

The crystal structure of holo T3CT

Components

(TqaA) x 2

Keywords

BIOSYNTHETIC PROTEIN / Biochemistry / enzyme / holo status

Function / homology

Function and homology information

: / amino acid activation for nonribosomal peptide biosynthetic process / secondary metabolite biosynthetic process / ligase activity / phosphopantetheine binding / cytoplasm
Similarity search - Function

Biological species

Penicillium aethiopicum (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.49 Å

Authors

Zhang, J.R. / Tang, Y. / Zhou, J.H.

Citation

Journal: Nat.Chem.Biol. / Year: 2016
Title: Structural basis of nonribosomal peptide macrocyclization in fungi
Authors: Zhang, J. / Liu, N. / Cacho, R.A. / Gong, Z. / Liu, Z. / Qin, W. / Tang, C. / Tang, Y. / Zhou, J.

History

Deposition	Nov 1, 2015	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	Oct 19, 2016	Provider: repository / Type: Initial release
Revision 1.1	Nov 30, 2016	Group: Database references
Revision 1.2	Sep 27, 2017	Group: Data collection / Category: diffrn_detector / Item: _diffrn_detector.detector
Revision 1.3	Nov 8, 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
Revision 2.0	Apr 24, 2024	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Non-polymer description / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / chem_comp_atom / chem_comp_bond / entity / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_prop / struct_conn / struct_site / struct_site_gen Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.pdbx_formal_charge / _atom_site.type_symbol / _chem_comp.formula / _chem_comp.formula_weight / _chem_comp.id / _chem_comp.mon_nstd_flag / _chem_comp.name / _chem_comp.pdbx_synonyms / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _pdbx_entity_nonpoly.comp_id / _pdbx_entity_nonpoly.name / _pdbx_nonpoly_scheme.mon_id / _pdbx_nonpoly_scheme.pdb_mon_id / _pdbx_struct_assembly_prop.value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_site.details / _struct_site.pdbx_auth_comp_id / _struct_site_gen.auth_comp_id / _struct_site_gen.label_comp_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5ejd.cif.gz	801.3 KB	Display	PDBx/mmCIF format
PDB format	pdb5ejd.ent.gz	666.2 KB	Display	PDB format
PDBx/mmJSON format	5ejd.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	5ejd_validation.pdf.gz	1.9 MB	Display	wwPDB validaton report
Full document	5ejd_full_validation.pdf.gz	1.9 MB	Display
Data in XML	5ejd_validation.xml.gz	144.7 KB	Display
Data in CIF	5ejd_validation.cif.gz	196.6 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ej/5ejd ftp://data.pdbj.org/pub/pdb/validation_reports/ej/5ejd	HTTPS FTP

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Related structure data

Related structure data	5dijSC 5dlkC 5egfC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4zrq-2 4mqw-1 4zrp-1 4zrq-1 4mqw-2 1qom-2 1p1q-2 1my2-2 1my1-2 2pyx-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) 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

5dijSC

5dlkC

5egfC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#78 - Jun 2006 Luciferase similarity (4) #90 - Jun 2007 Fatty Acid Synthase similarity (6) #153 - Sep 2012 Pyruvate Dehydrogenase Complex similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1)

Deposited unit

B: TqaA

A: TqaA

D: TqaA

C: TqaA

F: TqaA

E: TqaA

H: TqaA

G: TqaA

J: TqaA

I: TqaA

L: TqaA

K: TqaA

N: TqaA

M: TqaA

P: TqaA

O: TqaA

hetero molecules

496 kDa, 16 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

B: TqaA

A: TqaA

hetero molecules

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

2

D: TqaA

C: TqaA

hetero molecules

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

3

F: TqaA

E: TqaA

hetero molecules

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

4

H: TqaA

G: TqaA

hetero molecules

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

5

J: TqaA

I: TqaA

hetero molecules

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

6

L: TqaA

K: TqaA

hetero molecules

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

7

N: TqaA

M: TqaA

hetero molecules

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

8

P: TqaA

O: TqaA

hetero molecules

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

Unit cell

Length a, b, c (Å)	104.194, 204.760, 126.047
Angle α, β, γ (deg.)	90.00, 91.10, 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	GLU	GLU	ASP	ASP	B	A	20 - 484	10 - 474
2	1	GLU	GLU	ASP	ASP	D	C	20 - 484	10 - 474
1	2	GLU	GLU	LEU	LEU	B	A	20 - 482	10 - 472
2	2	GLU	GLU	LEU	LEU	F	E	20 - 482	10 - 472
1	3	GLU	GLU	LEU	LEU	B	A	20 - 482	10 - 472
2	3	GLU	GLU	LEU	LEU	H	G	20 - 482	10 - 472
1	4	GLU	GLU	ASP	ASP	B	A	20 - 484	10 - 474
2	4	GLU	GLU	ASP	ASP	J	I	20 - 484	10 - 474
1	5	GLU	GLU	LEU	LEU	B	A	20 - 482	10 - 472
2	5	GLU	GLU	LEU	LEU	L	K	20 - 482	10 - 472
1	6	GLU	GLU	LEU	LEU	B	A	20 - 482	10 - 472
2	6	GLU	GLU	LEU	LEU	N	M	20 - 482	10 - 472
1	7	GLU	GLU	ASP	ASP	B	A	20 - 484	10 - 474
2	7	GLU	GLU	ASP	ASP	P	O	20 - 484	10 - 474
1	8	LYS	LYS	VAL	VAL	A	B	2 - 74	2 - 74
2	8	LYS	LYS	VAL	VAL	C	D	2 - 74	2 - 74
1	9	GLN	GLN	SER	SER	A	B	3 - 73	3 - 73
2	9	GLN	GLN	SER	SER	E	F	3 - 73	3 - 73
1	10	LYS	LYS	VAL	VAL	A	B	2 - 76	2 - 76
2	10	LYS	LYS	VAL	VAL	G	H	2 - 76	2 - 76
1	11	GLN	GLN	SER	SER	A	B	3 - 73	3 - 73
2	11	GLN	GLN	SER	SER	I	J	3 - 73	3 - 73
1	12	LEU	LEU	ALA	ALA	A	B	4 - 75	4 - 75
2	12	LEU	LEU	ALA	ALA	K	L	4 - 75	4 - 75
1	13	LEU	LEU	ALA	ALA	A	B	4 - 72	4 - 72
2	13	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	14	GLN	GLN	ALA	ALA	A	B	3 - 75	3 - 75
2	14	GLN	GLN	ALA	ALA	O	P	3 - 75	3 - 75
1	15	GLU	GLU	LEU	LEU	D	C	20 - 483	10 - 473
2	15	GLU	GLU	LEU	LEU	F	E	20 - 483	10 - 473
1	16	GLU	GLU	LEU	LEU	D	C	20 - 483	10 - 473
2	16	GLU	GLU	LEU	LEU	H	G	20 - 483	10 - 473
1	17	GLU	GLU	ASP	ASP	D	C	20 - 484	10 - 474
2	17	GLU	GLU	ASP	ASP	J	I	20 - 484	10 - 474
1	18	GLU	GLU	LEU	LEU	D	C	20 - 483	10 - 473
2	18	GLU	GLU	LEU	LEU	L	K	20 - 483	10 - 473
1	19	GLU	GLU	LEU	LEU	D	C	20 - 483	10 - 473
2	19	GLU	GLU	LEU	LEU	N	M	20 - 483	10 - 473
1	20	GLU	GLU	ASP	ASP	D	C	20 - 484	10 - 474
2	20	GLU	GLU	ASP	ASP	P	O	20 - 484	10 - 474
1	21	GLN	GLN	SER	SER	C	D	3 - 73	3 - 73
2	21	GLN	GLN	SER	SER	E	F	3 - 73	3 - 73
1	22	LYS	LYS	VAL	VAL	C	D	2 - 74	2 - 74
2	22	LYS	LYS	VAL	VAL	G	H	2 - 74	2 - 74
1	23	GLN	GLN	SER	SER	C	D	3 - 73	3 - 73
2	23	GLN	GLN	SER	SER	I	J	3 - 73	3 - 73
1	24	LEU	LEU	VAL	VAL	C	D	4 - 74	4 - 74
2	24	LEU	LEU	VAL	VAL	K	L	4 - 74	4 - 74
1	25	LEU	LEU	ALA	ALA	C	D	4 - 72	4 - 72
2	25	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	26	GLN	GLN	VAL	VAL	C	D	3 - 74	3 - 74
2	26	GLN	GLN	VAL	VAL	O	P	3 - 74	3 - 74
1	27	GLU	GLU	LEU	LEU	F	E	20 - 483	10 - 473
2	27	GLU	GLU	LEU	LEU	H	G	20 - 483	10 - 473
1	28	GLU	GLU	LEU	LEU	F	E	20 - 482	10 - 472
2	28	GLU	GLU	LEU	LEU	J	I	20 - 482	10 - 472
1	29	GLU	GLU	LEU	LEU	F	E	20 - 483	10 - 473
2	29	GLU	GLU	LEU	LEU	L	K	20 - 483	10 - 473
1	30	GLU	GLU	LEU	LEU	F	E	20 - 483	10 - 473
2	30	GLU	GLU	LEU	LEU	N	M	20 - 483	10 - 473
1	31	GLU	GLU	LEU	LEU	F	E	20 - 482	10 - 472
2	31	GLU	GLU	LEU	LEU	P	O	20 - 482	10 - 472
1	32	GLN	GLN	SER	SER	E	F	3 - 73	3 - 73
2	32	GLN	GLN	SER	SER	G	H	3 - 73	3 - 73
1	33	GLN	GLN	VAL	VAL	E	F	3 - 74	3 - 74
2	33	GLN	GLN	VAL	VAL	I	J	3 - 74	3 - 74
1	34	LEU	LEU	SER	SER	E	F	4 - 73	4 - 73
2	34	LEU	LEU	SER	SER	K	L	4 - 73	4 - 73
1	35	LEU	LEU	ALA	ALA	E	F	4 - 72	4 - 72
2	35	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	36	GLN	GLN	SER	SER	E	F	3 - 73	3 - 73
2	36	GLN	GLN	SER	SER	O	P	3 - 73	3 - 73
1	37	GLU	GLU	LEU	LEU	H	G	20 - 482	10 - 472
2	37	GLU	GLU	LEU	LEU	J	I	20 - 482	10 - 472
1	38	GLU	GLU	LEU	LEU	H	G	20 - 483	10 - 473
2	38	GLU	GLU	LEU	LEU	L	K	20 - 483	10 - 473
1	39	GLU	GLU	LEU	LEU	H	G	20 - 483	10 - 473
2	39	GLU	GLU	LEU	LEU	N	M	20 - 483	10 - 473
1	40	GLU	GLU	LEU	LEU	H	G	20 - 482	10 - 472
2	40	GLU	GLU	LEU	LEU	P	O	20 - 482	10 - 472
1	41	GLN	GLN	SER	SER	G	H	3 - 73	3 - 73
2	41	GLN	GLN	SER	SER	I	J	3 - 73	3 - 73
1	42	LEU	LEU	ALA	ALA	G	H	4 - 75	4 - 75
2	42	LEU	LEU	ALA	ALA	K	L	4 - 75	4 - 75
1	43	LEU	LEU	ALA	ALA	G	H	4 - 72	4 - 72
2	43	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	44	GLN	GLN	ALA	ALA	G	H	3 - 75	3 - 75
2	44	GLN	GLN	ALA	ALA	O	P	3 - 75	3 - 75
1	45	GLU	GLU	LEU	LEU	J	I	20 - 482	10 - 472
2	45	GLU	GLU	LEU	LEU	L	K	20 - 482	10 - 472
1	46	GLU	GLU	LEU	LEU	J	I	20 - 482	10 - 472
2	46	GLU	GLU	LEU	LEU	N	M	20 - 482	10 - 472
1	47	GLU	GLU	ASP	ASP	J	I	20 - 484	10 - 474
2	47	GLU	GLU	ASP	ASP	P	O	20 - 484	10 - 474
1	48	LEU	LEU	SER	SER	I	J	4 - 73	4 - 73
2	48	LEU	LEU	SER	SER	K	L	4 - 73	4 - 73
1	49	LEU	LEU	ALA	ALA	I	J	4 - 72	4 - 72
2	49	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	50	GLN	GLN	SER	SER	I	J	3 - 73	3 - 73
2	50	GLN	GLN	SER	SER	O	P	3 - 73	3 - 73
1	51	GLU	GLU	LEU	LEU	L	K	20 - 483	10 - 473
2	51	GLU	GLU	LEU	LEU	N	M	20 - 483	10 - 473
1	52	GLU	GLU	LEU	LEU	L	K	20 - 482	10 - 472
2	52	GLU	GLU	LEU	LEU	P	O	20 - 482	10 - 472
1	53	LEU	LEU	ALA	ALA	K	L	4 - 72	4 - 72
2	53	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
1	54	LEU	LEU	ALA	ALA	K	L	4 - 75	4 - 75
2	54	LEU	LEU	ALA	ALA	O	P	4 - 75	4 - 75
1	55	GLU	GLU	LEU	LEU	N	M	20 - 482	10 - 472
2	55	GLU	GLU	LEU	LEU	P	O	20 - 482	10 - 472
1	56	LEU	LEU	ALA	ALA	M	N	4 - 72	4 - 72
2	56	LEU	LEU	ALA	ALA	O	P	4 - 72	4 - 72

NCS ensembles :

#1: Protein	TqaA Mass: 53549.258 Da / Num. of mol.: 8 / Fragment: C-terminal domain residues 3598-4074 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Penicillium aethiopicum (fungus) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: F1CWE4
#2: Protein	TqaA Mass: 8088.148 Da / Num. of mol.: 8 / Fragment: T3 domain residues 3522-3597 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Penicillium aethiopicum (fungus) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: F1CWE4
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-PNS / 4'-PHOSPHOPANTETHEINE Mass: 358.348 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₁H₂₃N₂O₇PS
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 696 / 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: 2.84 Å³/Da / Density % sol: 56.64 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, sitting drop Details: HEPES, magnesium chloride, Sodium polyacrylate 5100

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.978 Å
Detector	Type: PSI PILATUS 6M / Detector: PIXEL / Date: Sep 24, 2015
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.978 Å / Relative weight: 1
Reflection	Resolution: 2.49→50 Å / Num. obs: 182212 / % possible obs: 99.2 % / Redundancy: 6.8 % / Net I/σ(I): 5.7
Reflection shell	Resolution: 2.49→2.58 Å / Redundancy: 6.9 % / R_merge(I) obs: 0.75 / Mean I/σ(I) obs: 1.83 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
PHENIX		phasing
HKL-2000		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5DIJ

5dij

Resolution: 2.49→50 Å / Cor.coef. F_o:F_c: 0.946 / Cor.coef. F_o:F_c free: 0.927 / SU B: 8.963 / SU ML: 0.195 / Cross valid method: THROUGHOUT / ESU R: 0.444 / ESU R Free: 0.246 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22164	9162	5 %	RANDOM
R_work	0.19398	-	-	-
obs	0.19537	173050	99.24 %	-

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: 44.519 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.64 Å²	0 Å²	-0.29 Å²
2-	-	0.73 Å²	0 Å²
3-	-	-	-0.08 Å²

Refinement step

Cycle: LAST / Resolution: 2.49→50 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	32182	0	186	696	33064

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.019	33206
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	31172
X-RAY DIFFRACTION	r_angle_refined_deg	1.668	1.947	45305
X-RAY DIFFRACTION	r_angle_other_deg	1.469	3	71664
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.048	5	4038
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.788	23.871	1514
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.689	15	5263
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.901	15	192
X-RAY DIFFRACTION	r_chiral_restr	0.135	0.2	5172
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	37271
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	7801
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	3.465	4.203	16248
X-RAY DIFFRACTION	r_mcbond_other	3.464	4.203	16247
X-RAY DIFFRACTION	r_mcangle_it	5.191	6.297	20254
X-RAY DIFFRACTION	r_mcangle_other	5.191	6.297	20255
X-RAY DIFFRACTION	r_scbond_it	4.398	4.667	16958
X-RAY DIFFRACTION	r_scbond_other	4.398	4.667	16958
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	6.827	6.811	25052
X-RAY DIFFRACTION	r_long_range_B_refined	9.068	33.744	36522
X-RAY DIFFRACTION	r_long_range_B_other	9.068	33.744	36521
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	B	26697	0.08
1	2	D	26697	0.08
2	1	B	26421	0.08
2	2	F	26421	0.08
3	1	B	26201	0.09
3	2	H	26201	0.09
4	1	B	26413	0.08
4	2	J	26413	0.08
5	1	B	26218	0.08
5	2	L	26218	0.08
6	1	B	26079	0.09
6	2	N	26079	0.09
7	1	B	26292	0.09
7	2	P	26292	0.09
8	1	A	4015	0.08
8	2	C	4015	0.08
9	1	A	3874	0.08
9	2	E	3874	0.08
10	1	A	4029	0.12
10	2	G	4029	0.12
11	1	A	3827	0.09
11	2	I	3827	0.09
12	1	A	3730	0.12
12	2	K	3730	0.12
13	1	A	3649	0.11
13	2	M	3649	0.11
14	1	A	3897	0.12
14	2	O	3897	0.12
15	1	D	26551	0.08
15	2	F	26551	0.08
16	1	D	26198	0.09
16	2	H	26198	0.09
17	1	D	26367	0.09
17	2	J	26367	0.09
18	1	D	26201	0.09
18	2	L	26201	0.09
19	1	D	26105	0.09
19	2	N	26105	0.09
20	1	D	26421	0.08
20	2	P	26421	0.08
21	1	C	3913	0.07
21	2	E	3913	0.07
22	1	C	3961	0.11
22	2	G	3961	0.11
23	1	C	3863	0.09
23	2	I	3863	0.09
24	1	C	3791	0.1
24	2	K	3791	0.1
25	1	C	3677	0.1
25	2	M	3677	0.1
26	1	C	3871	0.12
26	2	O	3871	0.12
27	1	F	26289	0.09
27	2	H	26289	0.09
28	1	F	26425	0.08
28	2	J	26425	0.08
29	1	F	26353	0.08
29	2	L	26353	0.08
30	1	F	26121	0.09
30	2	N	26121	0.09
31	1	F	26295	0.08
31	2	P	26295	0.08
32	1	E	3864	0.09
32	2	G	3864	0.09
33	1	E	3906	0.1
33	2	I	3906	0.1
34	1	E	3749	0.09
34	2	K	3749	0.09
35	1	E	3704	0.09
35	2	M	3704	0.09
36	1	E	3897	0.1
36	2	O	3897	0.1
37	1	H	26197	0.09
37	2	J	26197	0.09
38	1	H	26549	0.08
38	2	L	26549	0.08
39	1	H	26555	0.08
39	2	N	26555	0.08
40	1	H	26550	0.07
40	2	P	26550	0.07
41	1	G	3763	0.12
41	2	I	3763	0.12
42	1	G	3839	0.1
42	2	K	3839	0.1
43	1	G	3671	0.1
43	2	M	3671	0.1
44	1	G	3938	0.11
44	2	O	3938	0.11
45	1	J	26141	0.09
45	2	L	26141	0.09
46	1	J	26045	0.09
46	2	N	26045	0.09
47	1	J	26329	0.09
47	2	P	26329	0.09
48	1	I	3679	0.11
48	2	K	3679	0.11
49	1	I	3659	0.1
49	2	M	3659	0.1
50	1	I	3854	0.11
50	2	O	3854	0.11
51	1	L	26347	0.08
51	2	N	26347	0.08
52	1	L	26360	0.08
52	2	P	26360	0.08
53	1	K	3723	0.09
53	2	M	3723	0.09
54	1	K	3839	0.11
54	2	O	3839	0.11
55	1	N	26420	0.08
55	2	P	26420	0.08
56	1	M	3719	0.1
56	2	O	3719	0.1

LS refinement shell

Resolution: 2.492→2.557 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.312	641	-
R_work	0.283	12074	-
obs	-	-	93.71 %

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