PDB-7ypu: OrfE-CoA-glycylthricin complex

ID or keywords:

Entry

Database: PDB / ID: 7ypu

Title

OrfE-CoA-glycylthricin complex

Components

Acetyltransferase

Keywords

TRANSFERASE / acetyltransferase glycylthricin

Function / homology

acyltransferase activity, transferring groups other than amino-acyl groups / Acetyltransferase (GNAT) family / Gcn5-related N-acetyltransferase (GNAT) domain profile. /

GNAT domain / Acyl-CoA N-acyltransferase /

COENZYME A / Chem-I55 /

Acetyltransferase

Function and homology information

Biological species

Streptomyces lavendulae subsp. lavendulae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.357 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	Aug 4, 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	7ypu.cif.gz	286.6 KB	Display	PDBx/mmCIF format
PDB format	pdb7ypu.ent.gz	222.3 KB	Display	PDB format
PDBx/mmJSON format	7ypu.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yp/7ypu ftp://data.pdbj.org/pub/pdb/validation_reports/yp/7ypu	HTTPS FTP

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Related structure data

Related structure data	7xqaC 7xx0C 7xxcC 7xxdC 7xxmC 7xxpC 7xxrC 7xyeC 7xylC 7y0xC 7ypvC 8griC 3pp9S 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	#146 - Feb 2012 Aminoglycoside Antibiotics similarity (5) #97 - Jan 2008 Circadian Clock Proteins similarity (4) #93 - Sep 2007 Citrate Synthase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #216 - Dec 2017 Biodegradable Plastic similarity (1) #39 - Mar 2003 lac Repressor similarity (1)

Deposited unit

A: Acetyltransferase

B: Acetyltransferase

C: Acetyltransferase

D: Acetyltransferase

E: Acetyltransferase

F: Acetyltransferase

G: Acetyltransferase

H: Acetyltransferase

hetero molecules

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

1

A: Acetyltransferase

B: Acetyltransferase

hetero molecules

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

2

C: Acetyltransferase

D: Acetyltransferase

hetero molecules

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

3

E: Acetyltransferase

F: Acetyltransferase

hetero molecules

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

4

G: Acetyltransferase

H: Acetyltransferase

hetero molecules

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

Unit cell

Length a, b, c (Å)	52.358, 102.791, 386.422
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: THR / Beg label comp-ID: THR

Dom-ID	Component-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	CYS	CYS	A	A	8 - 185	28 - 205
2	2	1	CYS	CYS	B	B	8 - 185	28 - 205
3	3	2	CYS	CYS	A	A	8 - 185	28 - 205
4	4	2	CYS	CYS	C	C	8 - 185	28 - 205
5	5	3	CYS	CYS	A	A	8 - 185	28 - 205
6	6	3	CYS	CYS	D	D	8 - 185	28 - 205
7	7	4	CYS	CYS	A	A	8 - 185	28 - 205
8	8	4	CYS	CYS	E	E	8 - 185	28 - 205
9	9	5	CYS	CYS	A	A	8 - 185	28 - 205
10	10	5	CYS	CYS	F	F	8 - 185	28 - 205
11	11	6	CYS	CYS	A	A	8 - 185	28 - 205
12	12	6	CYS	CYS	G	G	8 - 185	28 - 205
13	13	7	PRO	PRO	A	A	8 - 184	28 - 204
14	14	7	PRO	PRO	H	H	8 - 184	28 - 204
15	15	8	CYS	CYS	B	B	8 - 185	28 - 205
16	16	8	CYS	CYS	C	C	8 - 185	28 - 205
17	17	9	CYS	CYS	B	B	8 - 185	28 - 205
18	18	9	CYS	CYS	D	D	8 - 185	28 - 205
19	19	10	CYS	CYS	B	B	8 - 185	28 - 205
20	20	10	CYS	CYS	E	E	8 - 185	28 - 205
21	11	11	CYS	CYS	B	B	8 - 185	28 - 205
22	12	11	CYS	CYS	F	F	8 - 185	28 - 205
23	13	12	CYS	CYS	B	B	8 - 185	28 - 205
24	14	12	CYS	CYS	G	G	8 - 185	28 - 205
25	15	13	PRO	PRO	B	B	8 - 184	28 - 204
26	16	13	PRO	PRO	H	H	8 - 184	28 - 204
27	17	14	CYS	CYS	C	C	8 - 185	28 - 205
28	18	14	CYS	CYS	D	D	8 - 185	28 - 205
29	19	15	CYS	CYS	C	C	8 - 185	28 - 205
30	20	15	CYS	CYS	E	E	8 - 185	28 - 205
31	21	16	CYS	CYS	C	C	8 - 185	28 - 205
32	22	16	CYS	CYS	F	F	8 - 185	28 - 205
33	23	17	CYS	CYS	C	C	8 - 185	28 - 205
34	24	17	CYS	CYS	G	G	8 - 185	28 - 205
35	25	18	PRO	PRO	C	C	8 - 184	28 - 204
36	26	18	PRO	PRO	H	H	8 - 184	28 - 204
37	27	19	CYS	CYS	D	D	8 - 185	28 - 205
38	28	19	CYS	CYS	E	E	8 - 185	28 - 205
39	29	20	CYS	CYS	D	D	8 - 185	28 - 205
40	30	20	CYS	CYS	F	F	8 - 185	28 - 205
41	31	21	CYS	CYS	D	D	8 - 185	28 - 205
42	32	21	CYS	CYS	G	G	8 - 185	28 - 205
43	33	22	PRO	PRO	D	D	8 - 184	28 - 204
44	34	22	PRO	PRO	H	H	8 - 184	28 - 204
45	35	23	CYS	CYS	E	E	8 - 185	28 - 205
46	36	23	CYS	CYS	F	F	8 - 185	28 - 205
47	37	24	CYS	CYS	E	E	8 - 185	28 - 205
48	38	24	CYS	CYS	G	G	8 - 185	28 - 205
49	39	25	PRO	PRO	E	E	8 - 184	28 - 204
50	40	25	PRO	PRO	H	H	8 - 184	28 - 204
51	41	26	CYS	CYS	F	F	8 - 185	28 - 205
52	42	26	CYS	CYS	G	G	8 - 185	28 - 205
53	43	27	PRO	PRO	F	F	8 - 184	28 - 204
54	44	27	PRO	PRO	H	H	8 - 184	28 - 204
55	45	28	PRO	PRO	G	G	8 - 184	28 - 204
56	46	28	PRO	PRO	H	H	8 - 184	28 - 204

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	Acetyltransferase / / Ribosomal-protein-alanine N-acetyltransferase / Streptothricin acetyltransferase Mass: 22071.469 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces lavendulae subsp. lavendulae (bacteria) Gene: SLAV_37450 / Production host: Escherichia coli (E. coli) / References: UniProt: G9MBU1
#2: 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.: 7 / Source method: obtained synthetically / Formula: C₁₅H₂₅N₇O₈ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-COA / COENZYME A / Coenzyme A Mass: 767.534 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂₁H₃₆N₇O₁₆P₃S / Feature type: SUBJECT OF INVESTIGATION
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 319 / 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: 2.94 Å³/Da / Density % sol: 58.23 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.1 M MES pH 6.5 0.2 M ammonium sulfate 12.5 % PEG 8000

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: NSRRC / Beamline: TPS 05A / Wavelength: 1 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Oct 5, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.357→30 Å / Num. obs: 87496 / % possible obs: 99.7 % / Redundancy: 10.2 % / R_merge(I) obs: 0.05 / R_rim(I) all: 0.061 / Net I/σ(I): 39.4
Reflection shell	Resolution: 2.36→2.44 Å / R_merge(I) obs: 0.352 / Mean I/σ(I) obs: 6.5 / Num. unique obs: 8500 / R_rim(I) all: 0.394 / % possible all: 98.9

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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: 3PP9

3pp9

Resolution: 2.357→29.778 Å / Cor.coef. F_o:F_c: 0.919 / Cor.coef. F_o:F_c free: 0.9 / SU B: 6.195 / SU ML: 0.148 / Cross valid method: FREE R-VALUE / ESU R: 0.276 / ESU R Free: 0.207
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2404	4259	4.882 %
R_work	0.223	82980	-
all	0.224	-	-
obs	-	87239	99.477 %

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: 33.296 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.009 Å²	0 Å²	0 Å²
2-	-	0.006 Å²	0 Å²
3-	-	-	0.003 Å²

Refinement step

Cycle: LAST / Resolution: 2.357→29.778 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9937	0	450	319	10706

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.013	10638
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	9727
X-RAY DIFFRACTION	r_angle_refined_deg	1.42	1.664	14536
X-RAY DIFFRACTION	r_angle_other_deg	1.244	1.577	22241
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.234	5	1313
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	25.256	19.111	585
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.341	15	1400
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.961	15	97
X-RAY DIFFRACTION	r_chiral_restr	0.059	0.2	1413
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	12076
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	2545
X-RAY DIFFRACTION	r_nbd_refined	0.182	0.2	1713
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.184	0.2	8309
X-RAY DIFFRACTION	r_nbtor_refined	0.163	0.2	4991
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.078	0.2	5008
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.151	0.2	290
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.064	0.2	6
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.288	0.2	26
X-RAY DIFFRACTION	r_nbd_other	0.292	0.2	93
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.203	0.2	8
X-RAY DIFFRACTION	r_mcbond_it	2.161	3.366	5303
X-RAY DIFFRACTION	r_mcbond_other	2.161	3.366	5302
X-RAY DIFFRACTION	r_mcangle_it	3.582	5.03	6599
X-RAY DIFFRACTION	r_mcangle_other	3.581	5.03	6600
X-RAY DIFFRACTION	r_scbond_it	2.437	3.809	5335
X-RAY DIFFRACTION	r_scbond_other	2.437	3.81	5336
X-RAY DIFFRACTION	r_scangle_it	3.953	5.637	7937
X-RAY DIFFRACTION	r_scangle_other	3.953	5.638	7938
X-RAY DIFFRACTION	r_lrange_it	6.02	39.058	10832
X-RAY DIFFRACTION	r_lrange_other	6.015	39.003	10801
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.069	0.05	4854
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.051	0.05	4863
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.071	0.05	4823
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.076	0.05	4807
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.075	0.05	4778
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.053	0.05	4805
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.07	0.05	4604
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.059	0.05	4910
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.053	0.05	4905
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.074	0.05	4827
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.062	0.05	4844
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.06	0.05	4839
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.064	0.05	4644
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.067	0.05	4915
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.077	0.05	4891
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.062	0.05	4854
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.035	0.05	4883
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.066	0.05	4635
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.076	0.05	4829
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.067	0.05	4846
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.065	0.05	4851
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.059	0.05	4649
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.069	0.05	4825
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.065	0.05	4800
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.079	0.05	4594
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.064	0.05	4832
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.071	0.05	4615
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.066	0.05	4594

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	0.0694	0.0501
1	2	B	X-RAY DIFFRACTION	Local ncs	0.0694	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.05054	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.05054	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07097	0.0501
3	6	D	X-RAY DIFFRACTION	Local ncs	0.07097	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07641	0.05009
4	8	E	X-RAY DIFFRACTION	Local ncs	0.07641	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.07456	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.07456	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.0529	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.0529	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07042	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.07042	0.05009
8	15	B	X-RAY DIFFRACTION	Local ncs	0.05924	0.0501
8	16	C	X-RAY DIFFRACTION	Local ncs	0.05924	0.0501
9	17	B	X-RAY DIFFRACTION	Local ncs	0.05282	0.0501
9	18	D	X-RAY DIFFRACTION	Local ncs	0.05282	0.0501
10	19	B	X-RAY DIFFRACTION	Local ncs	0.07398	0.05009
10	20	E	X-RAY DIFFRACTION	Local ncs	0.07398	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.06162	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.06162	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.06016	0.0501
12	24	G	X-RAY DIFFRACTION	Local ncs	0.06016	0.0501
13	25	B	X-RAY DIFFRACTION	Local ncs	0.06394	0.0501
13	26	H	X-RAY DIFFRACTION	Local ncs	0.06394	0.0501
14	27	C	X-RAY DIFFRACTION	Local ncs	0.06709	0.0501
14	28	D	X-RAY DIFFRACTION	Local ncs	0.06709	0.0501
15	29	C	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009
15	30	E	X-RAY DIFFRACTION	Local ncs	0.07749	0.05009
16	31	C	X-RAY DIFFRACTION	Local ncs	0.06247	0.0501
16	32	F	X-RAY DIFFRACTION	Local ncs	0.06247	0.0501
17	33	C	X-RAY DIFFRACTION	Local ncs	0.0352	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.0352	0.0501
18	35	C	X-RAY DIFFRACTION	Local ncs	0.0662	0.0501
18	36	H	X-RAY DIFFRACTION	Local ncs	0.0662	0.0501
19	37	D	X-RAY DIFFRACTION	Local ncs	0.07644	0.05009
19	38	E	X-RAY DIFFRACTION	Local ncs	0.07644	0.05009
20	39	D	X-RAY DIFFRACTION	Local ncs	0.06724	0.0501
20	40	F	X-RAY DIFFRACTION	Local ncs	0.06724	0.0501
21	41	D	X-RAY DIFFRACTION	Local ncs	0.06478	0.0501
21	42	G	X-RAY DIFFRACTION	Local ncs	0.06478	0.0501
22	43	D	X-RAY DIFFRACTION	Local ncs	0.05903	0.0501
22	44	H	X-RAY DIFFRACTION	Local ncs	0.05903	0.0501
23	45	E	X-RAY DIFFRACTION	Local ncs	0.06865	0.0501
23	46	F	X-RAY DIFFRACTION	Local ncs	0.06865	0.0501
24	47	E	X-RAY DIFFRACTION	Local ncs	0.0645	0.0501
24	48	G	X-RAY DIFFRACTION	Local ncs	0.0645	0.0501
25	49	E	X-RAY DIFFRACTION	Local ncs	0.07898	0.05009
25	50	H	X-RAY DIFFRACTION	Local ncs	0.07898	0.05009
26	51	F	X-RAY DIFFRACTION	Local ncs	0.0643	0.0501
26	52	G	X-RAY DIFFRACTION	Local ncs	0.0643	0.0501
27	53	F	X-RAY DIFFRACTION	Local ncs	0.07094	0.05009
27	54	H	X-RAY DIFFRACTION	Local ncs	0.07094	0.05009
28	55	G	X-RAY DIFFRACTION	Local ncs	0.06643	0.0501
28	56	H	X-RAY DIFFRACTION	Local ncs	0.06643	0.0501

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 (%)
2.357-2.418	0.269	296	0.267	5768	X-RAY DIFFRACTION	96.1929
2.418-2.484	0.277	293	0.26	5945	X-RAY DIFFRACTION	99.9679
2.484-2.555	0.289	258	0.26	5710	X-RAY DIFFRACTION	100
2.555-2.633	0.271	289	0.252	5611	X-RAY DIFFRACTION	100
2.633-2.719	0.292	257	0.25	5431	X-RAY DIFFRACTION	100
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