PDB-7xx0: C281S glycylthricin complex

ID or keywords:

Entry

Database: PDB / ID: 7xx0

Title

C281S glycylthricin complex

Components

N-formimidoyl fortimicin A synthase

Keywords

OXIDOREDUCTASE / C281S mutant 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: 2.199 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	May 27, 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	7xx0.cif.gz	808.1 KB	Display	PDBx/mmCIF format
PDB format	pdb7xx0.ent.gz	640.4 KB	Display	PDB format
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Validation report

Summary document	7xx0_validation.pdf.gz	7.3 MB	Display	wwPDB validaton report
Full document	7xx0_full_validation.pdf.gz	7.4 MB	Display
Data in XML	7xx0_validation.xml.gz	150.9 KB	Display
Data in CIF	7xx0_validation.cif.gz	214.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xx/7xx0 ftp://data.pdbj.org/pub/pdb/validation_reports/xx/7xx0	HTTPS FTP

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Related structure data

Related structure data	7xqaSC 7xxcC 7xxdC 7xxmC 7xxpC 7xxrC 7xyeC 7xylC 7y0xC 7ypuC 7ypvC 8griC 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

A: N-formimidoyl fortimicin A synthase

B: N-formimidoyl fortimicin A synthase

C: N-formimidoyl fortimicin A synthase

D: N-formimidoyl fortimicin A synthase

hetero molecules

defined by author&software
Evidence: gel filtration
225 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

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

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

Unit cell

Length a, b, c (Å)	103.700, 108.110, 135.821
Angle α, β, γ (deg.)	90.107, 89.950, 96.606
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	GLN	GLN	HIS	HIS	A	A	10 - 491	31 - 512
2	2	1	GLN	GLN	HIS	HIS	B	B	10 - 491	31 - 512
3	3	2	GLN	GLN	HIS	HIS	A	A	10 - 491	31 - 512
4	4	2	GLN	GLN	HIS	HIS	C	C	10 - 491	31 - 512
5	5	3	ASP	ASP	TRP	TRP	A	A	12 - 490	33 - 511
6	6	3	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
7	7	4	THR	THR	TRP	TRP	A	A	11 - 490	32 - 511
8	8	4	THR	THR	TRP	TRP	E	E	11 - 490	32 - 511
9	9	5	GLN	GLN	HIS	HIS	A	A	10 - 491	31 - 512
10	10	5	GLN	GLN	HIS	HIS	F	F	10 - 491	31 - 512
11	11	6	GLN	GLN	HIS	HIS	A	A	10 - 491	31 - 512
12	12	6	GLN	GLN	HIS	HIS	G	G	10 - 491	31 - 512
13	13	7	VAL	VAL	TRP	TRP	A	A	13 - 490	34 - 511
14	14	7	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
15	15	8	GLN	GLN	HIS	HIS	B	B	10 - 491	31 - 512
16	16	8	GLN	GLN	HIS	HIS	C	C	10 - 491	31 - 512
17	17	9	ASP	ASP	TRP	TRP	B	B	12 - 490	33 - 511
18	18	9	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
19	19	10	THR	THR	TRP	TRP	B	B	11 - 490	32 - 511
20	20	10	THR	THR	TRP	TRP	E	E	11 - 490	32 - 511
21	21	11	GLN	GLN	HIS	HIS	B	B	10 - 491	31 - 512
22	22	11	GLN	GLN	HIS	HIS	F	F	10 - 491	31 - 512
23	23	12	GLN	GLN	HIS	HIS	B	B	10 - 491	31 - 512
24	24	12	GLN	GLN	HIS	HIS	G	G	10 - 491	31 - 512
25	25	13	VAL	VAL	TRP	TRP	B	B	13 - 490	34 - 511
26	26	13	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
27	27	14	ASP	ASP	TRP	TRP	C	C	12 - 490	33 - 511
28	28	14	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
29	29	15	THR	THR	TRP	TRP	C	C	11 - 490	32 - 511
30	30	15	THR	THR	TRP	TRP	E	E	11 - 490	32 - 511
31	31	16	GLN	GLN	HIS	HIS	C	C	10 - 491	31 - 512
32	32	16	GLN	GLN	HIS	HIS	F	F	10 - 491	31 - 512
33	33	17	GLN	GLN	HIS	HIS	C	C	10 - 491	31 - 512
34	34	17	GLN	GLN	HIS	HIS	G	G	10 - 491	31 - 512
35	35	18	VAL	VAL	TRP	TRP	C	C	13 - 490	34 - 511
36	36	18	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
37	37	19	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
38	38	19	ASP	ASP	TRP	TRP	E	E	12 - 490	33 - 511
39	39	20	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
40	40	20	ASP	ASP	TRP	TRP	F	F	12 - 490	33 - 511
41	41	21	ASP	ASP	TRP	TRP	D	D	12 - 490	33 - 511
42	42	21	ASP	ASP	TRP	TRP	G	G	12 - 490	33 - 511
43	43	22	VAL	VAL	TRP	TRP	D	D	13 - 490	34 - 511
44	44	22	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
45	45	23	THR	THR	TRP	TRP	E	E	11 - 490	32 - 511
46	46	23	THR	THR	TRP	TRP	F	F	11 - 490	32 - 511
47	47	24	THR	THR	TRP	TRP	E	E	11 - 490	32 - 511
48	48	24	THR	THR	TRP	TRP	G	G	11 - 490	32 - 511
49	49	25	VAL	VAL	TRP	TRP	E	E	13 - 490	34 - 511
50	50	25	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
51	51	26	GLN	GLN	HIS	HIS	F	F	10 - 491	31 - 512
52	52	26	GLN	GLN	HIS	HIS	G	G	10 - 491	31 - 512
53	53	27	VAL	VAL	TRP	TRP	F	F	13 - 490	34 - 511
54	54	27	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511
55	55	28	VAL	VAL	TRP	TRP	G	G	13 - 490	34 - 511
56	56	28	VAL	VAL	TRP	TRP	H	H	13 - 490	34 - 511

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

#1: Protein	N-formimidoyl fortimicin A synthase Mass: 55036.855 Da / Num. of mol.: 8 / Mutation: C281S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces luteocolor (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: A0A125SZC1
#2: 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
#3: 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
#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: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2082 / Source method: isolated from a natural source / Formula: H₂O
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: 3.42 Å³/Da / Density % sol: 64.04 %
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: 110 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSRRC / Beamline: BL13B1 / Wavelength: 1 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 23, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.199→30 Å / Num. obs: 289676 / % possible obs: 97.5 % / Redundancy: 4.6 % / R_merge(I) obs: 0.059 / R_pim(I) all: 0.031 / R_rim(I) all: 0.067 / Net I/σ(I): 24.9
Reflection shell	Resolution: 2.2→2.28 Å / Redundancy: 4.4 % / R_merge(I) obs: 0.523 / Mean I/σ(I) obs: 3.6 / Num. unique obs: 28516 / R_pim(I) all: 0.282 / R_rim(I) all: 0.595 / % possible all: 96.3

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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: 2.199→29.85 Å / Cor.coef. F_o:F_c: 0.952 / Cor.coef. F_o:F_c free: 0.94 / WR_factor R_free: 0.193 / WR_factor R_work: 0.172 / SU B: 4.354 / SU ML: 0.108 / Average fsc free: 0.925 / Average fsc work: 0.9327 / Cross valid method: FREE R-VALUE / ESU R: 0.194 / ESU R Free: 0.159
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2063	14077	4.867 %
R_work	0.184	275156	-
all	0.185	-	-
obs	-	289233	97.114 %

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: 33.796 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.028 Å²	-0.186 Å²	0.051 Å²
2-	-	0.07 Å²	0.115 Å²
3-	-	-	-0.001 Å²

Refinement step

Cycle: LAST / Resolution: 2.199→29.85 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	29183	0	704	2082	31969

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	30635
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	28436
X-RAY DIFFRACTION	r_angle_refined_deg	1.408	1.641	41849
X-RAY DIFFRACTION	r_angle_other_deg	1.279	1.575	65284
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.623	5	3850
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	27.412	20.316	1644
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.283	15	4555
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.131	15	280
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	3980
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	35056
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6940
X-RAY DIFFRACTION	r_nbd_refined	0.19	0.2	5774
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.177	0.2	26448
X-RAY DIFFRACTION	r_nbtor_refined	0.153	0.2	14794
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.077	0.2	15067
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.138	0.2	1846
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.08	0.2	4
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.206	0.2	26
X-RAY DIFFRACTION	r_nbd_other	0.217	0.2	69
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.183	0.2	26
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.049	0.2	2
X-RAY DIFFRACTION	r_mcbond_it	2.214	3.388	15436
X-RAY DIFFRACTION	r_mcbond_other	2.214	3.388	15434
X-RAY DIFFRACTION	r_mcangle_it	3.273	5.074	19274
X-RAY DIFFRACTION	r_mcangle_other	3.273	5.074	19274
X-RAY DIFFRACTION	r_scbond_it	3.05	3.765	15199
X-RAY DIFFRACTION	r_scbond_other	3.05	3.765	15199
X-RAY DIFFRACTION	r_scangle_it	4.791	5.507	22575
X-RAY DIFFRACTION	r_scangle_other	4.791	5.507	22575
X-RAY DIFFRACTION	r_lrange_it	6.312	40.147	33814
X-RAY DIFFRACTION	r_lrange_other	6.266	39.964	33478
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.052	0.05	15162
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.056	0.05	15042
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.053	0.05	14973
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.02	0.05	15358
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.05	0.05	15203
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.058	0.05	15024
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.052	0.05	14963
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.061	0.05	15074
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.056	0.05	15003
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.05	0.05	15127
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.035	0.05	15409
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.056	0.05	15097
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.058	0.05	14971
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.049	0.05	14993
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.05	0.05	15048
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.06	0.05	15113
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.034	0.05	15355
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.049	0.05	14976
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.049	0.05	14998
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.057	0.05	14954
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.054	0.05	14905
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.021	0.05	15179
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.049	0.05	15117
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.055	0.05	14959
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.048	0.05	14987
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.058	0.05	15101
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.055	0.05	14986
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.054	0.05	14946

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	0.05182	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.05182	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.05614	0.05009
2	4	C	X-RAY DIFFRACTION	Local ncs	0.05614	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.05323	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.05323	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.0203	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.0203	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.04987	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.04987	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.05817	0.05009
6	12	G	X-RAY DIFFRACTION	Local ncs	0.05817	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05202	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.05202	0.05009
8	15	B	X-RAY DIFFRACTION	Local ncs	0.06066	0.05009
8	16	C	X-RAY DIFFRACTION	Local ncs	0.06066	0.05009
9	17	B	X-RAY DIFFRACTION	Local ncs	0.0561	0.05009
9	18	D	X-RAY DIFFRACTION	Local ncs	0.0561	0.05009
10	19	B	X-RAY DIFFRACTION	Local ncs	0.05003	0.05009
10	20	E	X-RAY DIFFRACTION	Local ncs	0.05003	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.03512	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.03512	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.05641	0.05009
12	24	G	X-RAY DIFFRACTION	Local ncs	0.05641	0.05009
13	25	B	X-RAY DIFFRACTION	Local ncs	0.05771	0.05009
13	26	H	X-RAY DIFFRACTION	Local ncs	0.05771	0.05009
14	27	C	X-RAY DIFFRACTION	Local ncs	0.04911	0.05009
14	28	D	X-RAY DIFFRACTION	Local ncs	0.04911	0.05009
15	29	C	X-RAY DIFFRACTION	Local ncs	0.05	0.05009
15	30	E	X-RAY DIFFRACTION	Local ncs	0.05	0.05009
16	31	C	X-RAY DIFFRACTION	Local ncs	0.05969	0.05009
16	32	F	X-RAY DIFFRACTION	Local ncs	0.05969	0.05009
17	33	C	X-RAY DIFFRACTION	Local ncs	0.03427	0.05009
17	34	G	X-RAY DIFFRACTION	Local ncs	0.03427	0.05009
18	35	C	X-RAY DIFFRACTION	Local ncs	0.04928	0.05009
18	36	H	X-RAY DIFFRACTION	Local ncs	0.04928	0.05009
19	37	D	X-RAY DIFFRACTION	Local ncs	0.04917	0.05009
19	38	E	X-RAY DIFFRACTION	Local ncs	0.04917	0.05009
20	39	D	X-RAY DIFFRACTION	Local ncs	0.05695	0.05009
20	40	F	X-RAY DIFFRACTION	Local ncs	0.05695	0.05009
21	41	D	X-RAY DIFFRACTION	Local ncs	0.0542	0.05009
21	42	G	X-RAY DIFFRACTION	Local ncs	0.0542	0.05009
22	43	D	X-RAY DIFFRACTION	Local ncs	0.02112	0.0501
22	44	H	X-RAY DIFFRACTION	Local ncs	0.02112	0.0501
23	45	E	X-RAY DIFFRACTION	Local ncs	0.04903	0.05009
23	46	F	X-RAY DIFFRACTION	Local ncs	0.04903	0.05009
24	47	E	X-RAY DIFFRACTION	Local ncs	0.05514	0.05009
24	48	G	X-RAY DIFFRACTION	Local ncs	0.05514	0.05009
25	49	E	X-RAY DIFFRACTION	Local ncs	0.04779	0.05009
25	50	H	X-RAY DIFFRACTION	Local ncs	0.04779	0.05009
26	51	F	X-RAY DIFFRACTION	Local ncs	0.05847	0.05009
26	52	G	X-RAY DIFFRACTION	Local ncs	0.05847	0.05009
27	53	F	X-RAY DIFFRACTION	Local ncs	0.05544	0.05009
27	54	H	X-RAY DIFFRACTION	Local ncs	0.05544	0.05009
28	55	G	X-RAY DIFFRACTION	Local ncs	0.05447	0.05009
28	56	H	X-RAY DIFFRACTION	Local ncs	0.05447	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 (%)
2.199-2.256	0.38	991	0.36	19001	X-RAY DIFFRACTION	91.246
2.256-2.317	0.266	975	0.251	19715	X-RAY DIFFRACTION	96.9677
2.317-2.384	0.224	955	0.195	19290	X-RAY DIFFRACTION	97.5381
2.384-2.457	0.213	977	0.191	18749	X-RAY DIFFRACTION	97.6825
2.457-2.537	0.228	888	0.186	18229	X-RAY DIFFRACTION	97.7052
2.537-2.625	0.239	815	0.185	17681	X-RAY DIFFRACTION	97.8417
2.625-2.724	0.229	804	0.184	17149	X-RAY DIFFRACTION	97.8738
2.724-2.834	0.226	877	0.184	16366	X-RAY DIFFRACTION	97.9939
2.834-2.959	0.2	860	0.181	15682	X-RAY DIFFRACTION	98.0267
2.959-3.102	0.212	813	0.18	15038	X-RAY DIFFRACTION	97.9727
3.102-3.267	0.203	758	0.183	14293	X-RAY DIFFRACTION	98.0585
3.267-3.463	0.209	733	0.192	13478	X-RAY DIFFRACTION	97.9866
3.463-3.699	0.201	660	0.188	12813	X-RAY DIFFRACTION	98.0211
3.699-3.99	0.186	619	0.172	11812	X-RAY DIFFRACTION	97.8588
3.99-4.363	0.173	538	0.149	10894	X-RAY DIFFRACTION	97.6677
4.363-4.865	0.183	551	0.149	9784	X-RAY DIFFRACTION	97.2248
4.865-5.593	0.187	462	0.169	8556	X-RAY DIFFRACTION	95.8444
5.593-6.792	0.193	312	0.184	7275	X-RAY DIFFRACTION	94.8019
6.792-9.368	0.158	341	0.143	5880	X-RAY DIFFRACTION	99.6795
9.368-29.85	0.151	148	0.185	3472	X-RAY DIFFRACTION	96.947

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