PDB-8gri: Orf1-E312A-glycine-glycylthricin

ID or keywords:

Entry

Database: PDB / ID: 8gri

Title

Orf1-E312A-glycine-glycylthricin

Components

(N-formimidoyl fortimicin A ...) x 2

Keywords

OXIDOREDUCTASE / glycine complex cysteine-adduct / OXIDOREDUCTASE glycylthricin

Function / homology

Function and homology information

oxidoreductase activity / nucleotide binding / cytoplasm
Similarity search - Function

Biological species

Streptomyces luteocolor (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.365 Å

Authors

Wang, Y.L. / Li, T.L.

Funding support

Taiwan, 1items

Citation

Journal: Nat Commun / Year: 2023
Title: N-Formimidoylation/-iminoacetylation modification in aminoglycosides requires FAD-dependent and ligand-protein NOS bridge dual chemistry.
Authors: Wang, Y.L. / Chang, C.Y. / Hsu, N.S. / Lo, I.W. / Lin, K.H. / Chen, C.L. / Chang, C.F. / Wang, Z.C. / Ogasawara, Y. / Dairi, T. / Maruyama, C. / Hamano, Y. / Li, T.L.

History

Deposition	Sep 1, 2022	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	May 31, 2023	Provider: repository / Type: Initial release
Revision 1.1	Nov 29, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8gri.cif.gz	773.8 KB	Display	PDBx/mmCIF format
PDB format	pdb8gri.ent.gz	614.1 KB	Display	PDB format
PDBx/mmJSON format	8gri.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8gri_validation.pdf.gz	7.3 MB	Display	wwPDB validaton report
Full document	8gri_full_validation.pdf.gz	7.4 MB	Display
Data in XML	8gri_validation.xml.gz	137 KB	Display
Data in CIF	8gri_validation.cif.gz	185 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/gr/8gri ftp://data.pdbj.org/pub/pdb/validation_reports/gr/8gri	HTTPS FTP

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Related structure data

Related structure data	7xqaSC 7xx0C 7xxcC 7xxdC 7xxmC 7xxpC 7xxrC 7xyeC 7xylC 7y0xC 7ypuC 7ypvC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	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	#235 - Jul 2019 AMPA Receptor similarity (1) #142 - Oct 2011 PDB Pioneers similarity (1)

Deposited unit

A: N-formimidoyl fortimicin A synthase

B: N-formimidoyl fortimicin A synthase

C: N-formimidoyl fortimicin A synthase

D: N-formimidoyl fortimicin A synthase

E: N-formimidoyl fortimicin A synthase

F: N-formimidoyl fortimicin A synthase

G: N-formimidoyl fortimicin A synthase

H: N-formimidoyl fortimicin A synthase

hetero molecules

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

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	103.294, 108.080, 133.463
Angle α, β, γ (deg.)	89.798, 89.976, 96.345
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-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	1	THR	THR	ALA	ALA	A	A	11 - 280	32 - 301
2	2	1	THR	THR	ALA	ALA	B	B	11 - 280	32 - 301
3	3	2	ASP	ASP	PHE	PHE	A	A	12 - 279	33 - 300
4	4	2	ASP	ASP	PHE	PHE	C	C	12 - 279	33 - 300
5	5	3	VAL	VAL	PHE	PHE	A	A	13 - 279	34 - 300
6	6	3	VAL	VAL	PHE	PHE	D	D	13 - 279	34 - 300
7	7	4	THR	THR	PHE	PHE	A	A	11 - 279	32 - 300
8	8	4	THR	THR	PHE	PHE	E	E	11 - 279	32 - 300
9	9	5	THR	THR	PHE	PHE	A	A	11 - 279	32 - 300
10	10	5	THR	THR	PHE	PHE	F	F	11 - 279	32 - 300
11	11	6	THR	THR	PHE	PHE	A	A	11 - 279	32 - 300
12	12	6	THR	THR	PHE	PHE	G	G	11 - 279	32 - 300
13	13	7	VAL	VAL	PHE	PHE	A	A	13 - 279	34 - 300
14	14	7	VAL	VAL	PHE	PHE	H	H	13 - 279	34 - 300
15	15	8	GLY	GLY	HIS	HIS	A	A	282 - 491	303 - 512
16	16	8	GLY	GLY	HIS	HIS	B	B	282 - 491	303 - 512
17	17	9	GLY	GLY	TRP	TRP	A	A	282 - 490	303 - 511
18	18	9	GLY	GLY	TRP	TRP	C	C	282 - 490	303 - 511
19	19	10	GLY	GLY	TRP	TRP	A	A	282 - 490	303 - 511
20	20	10	GLY	GLY	TRP	TRP	D	D	282 - 490	303 - 511
21	21	11	GLY	GLY	TRP	TRP	A	A	282 - 490	303 - 511
22	22	11	GLY	GLY	TRP	TRP	E	E	282 - 490	303 - 511
23	23	12	GLY	GLY	HIS	HIS	A	A	282 - 491	303 - 512
24	24	12	GLY	GLY	HIS	HIS	F	F	282 - 491	303 - 512
25	25	13	GLY	GLY	TRP	TRP	A	A	282 - 490	303 - 511
26	26	13	GLY	GLY	TRP	TRP	G	G	282 - 490	303 - 511
27	27	14	GLY	GLY	TRP	TRP	A	A	282 - 490	303 - 511
28	28	14	GLY	GLY	TRP	TRP	H	H	282 - 490	303 - 511
29	29	15	ASP	ASP	PHE	PHE	B	B	12 - 279	33 - 300
30	30	15	ASP	ASP	PHE	PHE	C	C	12 - 279	33 - 300
31	31	16	VAL	VAL	PHE	PHE	B	B	13 - 279	34 - 300
32	32	16	VAL	VAL	PHE	PHE	D	D	13 - 279	34 - 300
33	33	17	THR	THR	PHE	PHE	B	B	11 - 279	32 - 300
34	34	17	THR	THR	PHE	PHE	E	E	11 - 279	32 - 300
35	35	18	THR	THR	PHE	PHE	B	B	11 - 279	32 - 300
36	36	18	THR	THR	PHE	PHE	F	F	11 - 279	32 - 300
37	37	19	THR	THR	PHE	PHE	B	B	11 - 279	32 - 300
38	38	19	THR	THR	PHE	PHE	G	G	11 - 279	32 - 300
39	39	20	VAL	VAL	PHE	PHE	B	B	13 - 279	34 - 300
40	40	20	VAL	VAL	PHE	PHE	H	H	13 - 279	34 - 300
41	41	21	GLY	GLY	TRP	TRP	B	B	282 - 490	303 - 511
42	42	21	GLY	GLY	TRP	TRP	C	C	282 - 490	303 - 511
43	43	22	GLY	GLY	TRP	TRP	B	B	282 - 490	303 - 511
44	44	22	GLY	GLY	TRP	TRP	D	D	282 - 490	303 - 511
45	45	23	GLY	GLY	TRP	TRP	B	B	282 - 490	303 - 511
46	46	23	GLY	GLY	TRP	TRP	E	E	282 - 490	303 - 511
47	47	24	GLY	GLY	HIS	HIS	B	B	282 - 491	303 - 512
48	48	24	GLY	GLY	HIS	HIS	F	F	282 - 491	303 - 512
49	49	25	GLY	GLY	TRP	TRP	B	B	282 - 490	303 - 511
50	50	25	GLY	GLY	TRP	TRP	G	G	282 - 490	303 - 511
51	51	26	GLY	GLY	TRP	TRP	B	B	282 - 490	303 - 511
52	52	26	GLY	GLY	TRP	TRP	H	H	282 - 490	303 - 511
53	53	27	VAL	VAL	HIS	HIS	C	C	13 - 491	34 - 512
54	54	27	VAL	VAL	HIS	HIS	D	D	13 - 491	34 - 512
55	55	28	ASP	ASP	TRP	TRP	C	C	12 - 490	33 - 511
56	56	28	ASP	ASP	TRP	TRP	E	E	12 - 490	33 - 511
57	57	29	ASP	ASP	PHE	PHE	C	C	12 - 279	33 - 300
58	58	29	ASP	ASP	PHE	PHE	F	F	12 - 279	33 - 300
59	59	30	GLY	GLY	TRP	TRP	C	C	282 - 490	303 - 511
60	60	30	GLY	GLY	TRP	TRP	F	F	282 - 490	303 - 511
61	61	31	ASP	ASP	TRP	TRP	C	C	12 - 490	33 - 511
62	62	31	ASP	ASP	TRP	TRP	G	G	12 - 490	33 - 511
63	63	32	VAL	VAL	HIS	HIS	C	C	13 - 491	34 - 512
64	64	32	VAL	VAL	HIS	HIS	H	H	13 - 491	34 - 512
65	65	33	VAL	VAL	HIS	HIS	D	D	13 - 491	34 - 512
66	66	33	VAL	VAL	HIS	HIS	E	E	13 - 491	34 - 512
67	67	34	VAL	VAL	PHE	PHE	D	D	13 - 279	34 - 300
68	68	34	VAL	VAL	PHE	PHE	F	F	13 - 279	34 - 300
69	69	35	GLY	GLY	TRP	TRP	D	D	282 - 490	303 - 511
70	70	35	GLY	GLY	TRP	TRP	F	F	282 - 490	303 - 511
71	71	36	VAL	VAL	HIS	HIS	D	D	13 - 491	34 - 512
72	72	36	VAL	VAL	HIS	HIS	G	G	13 - 491	34 - 512
73	73	37	VAL	VAL	HIS	HIS	D	D	13 - 491	34 - 512
74	74	37	VAL	VAL	HIS	HIS	H	H	13 - 491	34 - 512
75	75	38	THR	THR	PHE	PHE	E	E	11 - 279	32 - 300
76	76	38	THR	THR	PHE	PHE	F	F	11 - 279	32 - 300
77	77	39	GLY	GLY	TRP	TRP	E	E	282 - 490	303 - 511
78	78	39	GLY	GLY	TRP	TRP	F	F	282 - 490	303 - 511
79	79	40	THR	THR	HIS	HIS	E	E	11 - 491	32 - 512
80	80	40	THR	THR	HIS	HIS	G	G	11 - 491	32 - 512
81	81	41	VAL	VAL	HIS	HIS	E	E	13 - 491	34 - 512
82	82	41	VAL	VAL	HIS	HIS	H	H	13 - 491	34 - 512
83	83	42	THR	THR	PHE	PHE	F	F	11 - 279	32 - 300
84	84	42	THR	THR	PHE	PHE	G	G	11 - 279	32 - 300
85	85	43	VAL	VAL	PHE	PHE	F	F	13 - 279	34 - 300
86	86	43	VAL	VAL	PHE	PHE	H	H	13 - 279	34 - 300
87	87	44	GLY	GLY	TRP	TRP	F	F	282 - 490	303 - 511
88	88	44	GLY	GLY	TRP	TRP	G	G	282 - 490	303 - 511
89	89	45	GLY	GLY	TRP	TRP	F	F	282 - 490	303 - 511
90	90	45	GLY	GLY	TRP	TRP	H	H	282 - 490	303 - 511
91	91	46	VAL	VAL	HIS	HIS	G	G	13 - 491	34 - 512
92	92	46	VAL	VAL	HIS	HIS	H	H	13 - 491	34 - 512

NCS ensembles :

ID	Details
1	Local NCS retraints between domains: 1 2
2	Local NCS retraints between domains: 3 4
3	Local NCS retraints between domains: 5 6
4	Local NCS retraints between domains: 7 8
5	Local NCS retraints between domains: 9 10
6	Local NCS retraints between domains: 11 12
7	Local NCS retraints between domains: 13 14
8	Local NCS retraints between domains: 15 16
9	Local NCS retraints between domains: 17 18
10	Local NCS retraints between domains: 19 20
11	Local NCS retraints between domains: 21 22
12	Local NCS retraints between domains: 23 24
13	Local NCS retraints between domains: 25 26
14	Local NCS retraints between domains: 27 28
15	Local NCS retraints between domains: 29 30
16	Local NCS retraints between domains: 31 32
17	Local NCS retraints between domains: 33 34
18	Local NCS retraints between domains: 35 36
19	Local NCS retraints between domains: 37 38
20	Local NCS retraints between domains: 39 40
21	Local NCS retraints between domains: 41 42
22	Local NCS retraints between domains: 43 44
23	Local NCS retraints between domains: 45 46
24	Local NCS retraints between domains: 47 48
25	Local NCS retraints between domains: 49 50
26	Local NCS retraints between domains: 51 52
27	Local NCS retraints between domains: 53 54
28	Local NCS retraints between domains: 55 56
29	Local NCS retraints between domains: 57 58
30	Local NCS retraints between domains: 59 60
31	Local NCS retraints between domains: 61 62
32	Local NCS retraints between domains: 63 64
33	Local NCS retraints between domains: 65 66
34	Local NCS retraints between domains: 67 68
35	Local NCS retraints between domains: 69 70
36	Local NCS retraints between domains: 71 72
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90
46	Local NCS retraints between domains: 91 92

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N-formimidoyl fortimicin A ... , 2 types, 8 molecules ABFCDEGH

#1: Protein	N-formimidoyl fortimicin A synthase Mass: 55081.918 Da / Num. of mol.: 3 / Mutation: E312A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces luteocolor (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: A0A125SZC1
#2: Protein	N-formimidoyl fortimicin A synthase Mass: 54994.883 Da / Num. of mol.: 5 / Mutation: E312A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces luteocolor (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: A0A125SZC1

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Non-polymers , 4 types, 710 molecules

#3: Chemical	ChemComp-FAD / FLAVIN-ADENINE DINUCLEOTIDE Mass: 785.550 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂₇H₃₃N₉O₁₅P₂ / Feature type: SUBJECT OF INVESTIGATION / Comment: FAD*YM
#4: Chemical	ChemComp-GLY / GLYCINE Type: peptide linking / Mass: 75.067 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₅NO₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-I55 / [(2~{R},3~{R},4~{S},5~{R},6~{R})-6-[(~{E})-[(3~{a}~{S},7~{R},7~{a}~{S})-7-oxidanyl-4-oxidanylidene-3,3~{a},5,6,7,7~{a}-hexahydro-1~{H}-imidazo[4,5-c]pyridin-2-ylidene]amino]-5-(2-azanylethanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate Mass: 431.401 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₅H₂₅N₇O₈ / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 686 / 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: 3.36 Å³/Da / Density % sol: 63.44 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 0.1 M Tris-HCl pH8.5, 0.2 M KBr, 8 % PEG 550 MME and 8 % PEG 20000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSRRC / Beamline: TPS 07A / Wavelength: 1 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Aug 26, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.365→30 Å / Num. obs: 231222 / % possible obs: 99.3 % / Redundancy: 5.1 % / CC_1/2: 0.993 / R_merge(I) obs: 0.086 / Net I/σ(I): 17.9
Reflection shell	Resolution: 2.37→2.45 Å / R_merge(I) obs: 0.631 / Mean I/σ(I) obs: 2.4 / Num. unique obs: 23159 / CC_1/2: 0.826 / % possible all: 99

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
HKL-2000		data reduction
HKL-2000		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7XQA

7xqa

Resolution: 2.365→29.672 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.921 / WR_factor R_free: 0.23 / WR_factor R_work: 0.204 / SU B: 6.915 / SU ML: 0.16 / Average fsc free: 0.9063 / Average fsc work: 0.9158 / Cross valid method: FREE R-VALUE / ESU R: 0.295 / ESU R Free: 0.216
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2334	10823	4.861 %
R_work	0.2074	211837	-
all	0.209	-	-
obs	-	222660	94.942 %

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 41.967 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.038 Å²	0.121 Å²	-0.033 Å²
2-	-	-0.013 Å²	-0.2 Å²
3-	-	-	0.023 Å²

Refinement step

Cycle: LAST / Resolution: 2.365→29.672 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29016	0	704	686	30406

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	30483
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	28304
X-RAY DIFFRACTION	r_angle_refined_deg	1.372	1.642	41614
X-RAY DIFFRACTION	r_angle_other_deg	1.227	1.576	64964
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.715	5	3825
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.496	20.221	1627
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.511	15	4497
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.75	15	277
X-RAY DIFFRACTION	r_chiral_restr	0.324	0.2	3967
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.02	34808
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6894
X-RAY DIFFRACTION	r_nbd_refined	0.182	0.2	5726
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.176	0.2	25949
X-RAY DIFFRACTION	r_nbtor_refined	0.152	0.2	14494
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.082	0.2	14609
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.13	0.2	908
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.244	0.2	33
X-RAY DIFFRACTION	r_nbd_other	0.278	0.2	70
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.06	0.2	6
X-RAY DIFFRACTION	r_mcbond_it	2.635	4.322	15351
X-RAY DIFFRACTION	r_mcbond_other	2.635	4.322	15349
X-RAY DIFFRACTION	r_mcangle_it	4.119	6.474	19159
X-RAY DIFFRACTION	r_mcangle_other	4.118	6.474	19159
X-RAY DIFFRACTION	r_scbond_it	2.968	4.658	15132
X-RAY DIFFRACTION	r_scbond_other	2.968	4.658	15133
X-RAY DIFFRACTION	r_scangle_it	4.813	6.847	22455
X-RAY DIFFRACTION	r_scangle_other	4.813	6.847	22456
X-RAY DIFFRACTION	r_lrange_it	6.629	49.878	32496
X-RAY DIFFRACTION	r_lrange_other	6.626	49.879	32442
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.027	0.05	7642
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.018	0.05	7575
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.01	0.05	7451
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.029	0.05	7658
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.027	0.05	7634
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.029	0.05	7595
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.02	0.05	7255
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.026	0.05	6256
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.011	0.05	6197
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.015	0.05	6211
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.005	0.05	6218
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.02	0.05	6265
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.016	0.05	6197
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.017	0.05	6198
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.021	0.05	7579
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.019	0.05	7441
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.024	0.05	7617
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.029	0.05	7658
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.03	0.05	7600
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.025	0.05	7250
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.01	0.05	6209
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.014	0.05	6217
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.007	0.05	6200
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.017	0.05	6280
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.015	0.05	6208
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.016	0.05	6204
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.013	0.05	15043
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.024	0.05	15048
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.014	0.05	7590
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.01	0.05	6213
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.008	0.05	15236
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.018	0.05	14796
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.024	0.05	14988
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.011	0.05	7452
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.014	0.05	6221
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.01	0.05	15051
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.016	0.05	14842
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.026	0.05	7624
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.007	0.05	6208
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.03	0.05	15105
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.027	0.05	14743
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.014	0.05	7615
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.02	0.05	7261
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.015	0.05	6212
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.016	0.05	6206
X-RAY DIFFRACTION	r_ncsr_local_group_46	0.019	0.05	14804

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	A	X-RAY DIFFRACTION	Local ncs	0.02699	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.02699	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.01827	0.05009
2	4	C	X-RAY DIFFRACTION	Local ncs	0.01827	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.01026	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.01026	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.02857	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.02857	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.02669	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.02669	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.02892	0.05009
6	12	G	X-RAY DIFFRACTION	Local ncs	0.02892	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.01982	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.01982	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.02609	0.05009
8	16	B	X-RAY DIFFRACTION	Local ncs	0.02609	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.01101	0.05009
9	18	C	X-RAY DIFFRACTION	Local ncs	0.01101	0.05009
10	19	A	X-RAY DIFFRACTION	Local ncs	0.01484	0.05009
10	20	D	X-RAY DIFFRACTION	Local ncs	0.01484	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.00472	0.0501
11	22	E	X-RAY DIFFRACTION	Local ncs	0.00472	0.0501
12	23	A	X-RAY DIFFRACTION	Local ncs	0.01993	0.05009
12	24	F	X-RAY DIFFRACTION	Local ncs	0.01993	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.01626	0.05009
13	26	G	X-RAY DIFFRACTION	Local ncs	0.01626	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.0171	0.05009
14	28	H	X-RAY DIFFRACTION	Local ncs	0.0171	0.05009
15	29	B	X-RAY DIFFRACTION	Local ncs	0.02067	0.05009
15	30	C	X-RAY DIFFRACTION	Local ncs	0.02067	0.05009
16	31	B	X-RAY DIFFRACTION	Local ncs	0.01866	0.05009
16	32	D	X-RAY DIFFRACTION	Local ncs	0.01866	0.05009
17	33	B	X-RAY DIFFRACTION	Local ncs	0.02386	0.05009
17	34	E	X-RAY DIFFRACTION	Local ncs	0.02386	0.05009
18	35	B	X-RAY DIFFRACTION	Local ncs	0.02888	0.0501
18	36	F	X-RAY DIFFRACTION	Local ncs	0.02888	0.0501
19	37	B	X-RAY DIFFRACTION	Local ncs	0.03039	0.05009
19	38	G	X-RAY DIFFRACTION	Local ncs	0.03039	0.05009
20	39	B	X-RAY DIFFRACTION	Local ncs	0.02534	0.05009
20	40	H	X-RAY DIFFRACTION	Local ncs	0.02534	0.05009
21	41	B	X-RAY DIFFRACTION	Local ncs	0.00974	0.05009
21	42	C	X-RAY DIFFRACTION	Local ncs	0.00974	0.05009
22	43	B	X-RAY DIFFRACTION	Local ncs	0.01412	0.05009
22	44	D	X-RAY DIFFRACTION	Local ncs	0.01412	0.05009
23	45	B	X-RAY DIFFRACTION	Local ncs	0.00709	0.05009
23	46	E	X-RAY DIFFRACTION	Local ncs	0.00709	0.05009
24	47	B	X-RAY DIFFRACTION	Local ncs	0.01686	0.0501
24	48	F	X-RAY DIFFRACTION	Local ncs	0.01686	0.0501
25	49	B	X-RAY DIFFRACTION	Local ncs	0.01546	0.05009
25	50	G	X-RAY DIFFRACTION	Local ncs	0.01546	0.05009
26	51	B	X-RAY DIFFRACTION	Local ncs	0.0164	0.05009
26	52	H	X-RAY DIFFRACTION	Local ncs	0.0164	0.05009
27	53	C	X-RAY DIFFRACTION	Local ncs	0.01285	0.05009
27	54	D	X-RAY DIFFRACTION	Local ncs	0.01285	0.05009
28	55	C	X-RAY DIFFRACTION	Local ncs	0.02415	0.05009
28	56	E	X-RAY DIFFRACTION	Local ncs	0.02415	0.05009
29	57	C	X-RAY DIFFRACTION	Local ncs	0.01387	0.05009
29	58	F	X-RAY DIFFRACTION	Local ncs	0.01387	0.05009
30	59	C	X-RAY DIFFRACTION	Local ncs	0.00966	0.05009
30	60	F	X-RAY DIFFRACTION	Local ncs	0.00966	0.05009
31	61	C	X-RAY DIFFRACTION	Local ncs	0.00824	0.0501
31	62	G	X-RAY DIFFRACTION	Local ncs	0.00824	0.0501
32	63	C	X-RAY DIFFRACTION	Local ncs	0.01834	0.05009
32	64	H	X-RAY DIFFRACTION	Local ncs	0.01834	0.05009
33	65	D	X-RAY DIFFRACTION	Local ncs	0.0238	0.05009
33	66	E	X-RAY DIFFRACTION	Local ncs	0.0238	0.05009
34	67	D	X-RAY DIFFRACTION	Local ncs	0.01063	0.05009
34	68	F	X-RAY DIFFRACTION	Local ncs	0.01063	0.05009
35	69	D	X-RAY DIFFRACTION	Local ncs	0.01415	0.05009
35	70	F	X-RAY DIFFRACTION	Local ncs	0.01415	0.05009
36	71	D	X-RAY DIFFRACTION	Local ncs	0.01013	0.05009
36	72	G	X-RAY DIFFRACTION	Local ncs	0.01013	0.05009
37	73	D	X-RAY DIFFRACTION	Local ncs	0.01608	0.0501
37	74	H	X-RAY DIFFRACTION	Local ncs	0.01608	0.0501
38	75	E	X-RAY DIFFRACTION	Local ncs	0.02571	0.05009
38	76	F	X-RAY DIFFRACTION	Local ncs	0.02571	0.05009
39	77	E	X-RAY DIFFRACTION	Local ncs	0.00696	0.05009
39	78	F	X-RAY DIFFRACTION	Local ncs	0.00696	0.05009
40	79	E	X-RAY DIFFRACTION	Local ncs	0.03006	0.05009
40	80	G	X-RAY DIFFRACTION	Local ncs	0.03006	0.05009
41	81	E	X-RAY DIFFRACTION	Local ncs	0.02738	0.05009
41	82	H	X-RAY DIFFRACTION	Local ncs	0.02738	0.05009
42	83	F	X-RAY DIFFRACTION	Local ncs	0.01399	0.05009
42	84	G	X-RAY DIFFRACTION	Local ncs	0.01399	0.05009
43	85	F	X-RAY DIFFRACTION	Local ncs	0.01999	0.05009
43	86	H	X-RAY DIFFRACTION	Local ncs	0.01999	0.05009
44	87	F	X-RAY DIFFRACTION	Local ncs	0.01548	0.05009
44	88	G	X-RAY DIFFRACTION	Local ncs	0.01548	0.05009
45	89	F	X-RAY DIFFRACTION	Local ncs	0.01646	0.05009
45	90	H	X-RAY DIFFRACTION	Local ncs	0.01646	0.05009
46	91	G	X-RAY DIFFRACTION	Local ncs	0.01882	0.05009
46	92	H	X-RAY DIFFRACTION	Local ncs	0.01882	0.05009

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.365-2.426	0.295	593	0.27	10940	X-RAY DIFFRACTION	66.6493
2.426-2.492	0.309	723	0.271	13119	X-RAY DIFFRACTION	82.4076
2.492-2.564	0.285	706	0.261	14359	X-RAY DIFFRACTION	92.0281
2.564-2.642	0.292	741	0.257	14712	X-RAY DIFFRACTION	97.1337
2.642-2.728	0.28	821	0.244	14398	X-RAY DIFFRACTION	98.9467
2.728-2.823	0.265	700	0.237	14094	X-RAY DIFFRACTION	99.4688
2.823-2.929	0.238	711	0.226	13568	X-RAY DIFFRACTION	99.5052
2.929-3.047	0.258	660	0.224	13112	X-RAY DIFFRACTION	99.2863
3.047-3.181	0.25	731	0.222	12520	X-RAY DIFFRACTION	99.4446
3.181-3.334	0.249	634	0.225	11970	X-RAY DIFFRACTION	99.4948
3.334-3.512	0.257	566	0.217	11493	X-RAY DIFFRACTION	99.5542
3.512-3.722	0.219	526	0.196	10839	X-RAY DIFFRACTION	99.5271
3.722-3.975	0.208	492	0.195	10184	X-RAY DIFFRACTION	99.2193
3.975-4.287	0.193	431	0.175	9453	X-RAY DIFFRACTION	98.8005
4.287-4.686	0.175	399	0.158	8502	X-RAY DIFFRACTION	96.2166
4.686-5.224	0.193	398	0.169	7939	X-RAY DIFFRACTION	99.8802
5.224-6.002	0.222	311	0.196	7109	X-RAY DIFFRACTION	100
6.002-7.278	0.227	309	0.202	5975	X-RAY DIFFRACTION	100
7.278-10.003	0.164	206	0.156	4747	X-RAY DIFFRACTION	100
10.003-29.672	0.266	165	0.235	2803	X-RAY DIFFRACTION	99.4305

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