PDB-7xxm: Orf1-glycine-4-aminobutylthricin complex

ID or keywords:

Entry

Database: PDB / ID: 7xxm

Title

Orf1-glycine-4-aminobutylthricin complex

Components

N-formimidoyl fortimicin A synthase

Keywords

OXIDOREDUCTASE / 4-aminobutylthricin OXIDOREDUCTASE

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: 2.119 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 30, 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	7xxm.cif.gz	809 KB	Display	PDBx/mmCIF format
PDB format	pdb7xxm.ent.gz	642.7 KB	Display	PDB format
PDBx/mmJSON format	7xxm.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7xxm_validation.pdf.gz	7.3 MB	Display	wwPDB validaton report
Full document	7xxm_full_validation.pdf.gz	7.3 MB	Display
Data in XML	7xxm_validation.xml.gz	155.7 KB	Display
Data in CIF	7xxm_validation.cif.gz	223 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/xx/7xxm ftp://data.pdbj.org/pub/pdb/validation_reports/xx/7xxm	HTTPS FTP

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Related structure data

Related structure data	7xqaSC 7xx0C 7xxcC 7xxdC 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)	103.644, 107.875, 134.782
Angle α, β, γ (deg.)	89.963, 90.132, 83.438
Int Tables number	1
Space group name H-M	P1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

End auth comp-ID: HIS / End label comp-ID: HIS

Dom-ID	Component-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	1	GLN	GLN	A	A	10 - 491	31 - 512
2	2	1	GLN	GLN	B	B	10 - 491	31 - 512
3	3	2	GLN	GLN	A	A	10 - 491	31 - 512
4	4	2	GLN	GLN	C	C	10 - 491	31 - 512
5	5	3	ILE	ILE	A	A	14 - 491	35 - 512
6	6	3	ILE	ILE	D	D	14 - 491	35 - 512
7	7	4	GLN	GLN	A	A	10 - 491	31 - 512
8	8	4	GLN	GLN	E	E	10 - 491	31 - 512
9	9	5	GLN	GLN	A	A	10 - 491	31 - 512
10	10	5	GLN	GLN	F	F	10 - 491	31 - 512
11	11	6	GLN	GLN	A	A	10 - 491	31 - 512
12	12	6	GLN	GLN	G	G	10 - 491	31 - 512
13	13	7	VAL	VAL	A	A	13 - 491	34 - 512
14	14	7	VAL	VAL	H	H	13 - 491	34 - 512
15	15	8	GLN	GLN	B	B	10 - 491	31 - 512
16	16	8	GLN	GLN	C	C	10 - 491	31 - 512
17	17	9	ILE	ILE	B	B	14 - 491	35 - 512
18	18	9	ILE	ILE	D	D	14 - 491	35 - 512
19	19	10	GLN	GLN	B	B	10 - 491	31 - 512
20	20	10	GLN	GLN	E	E	10 - 491	31 - 512
21	21	11	GLN	GLN	B	B	10 - 491	31 - 512
22	22	11	GLN	GLN	F	F	10 - 491	31 - 512
23	23	12	GLN	GLN	B	B	10 - 491	31 - 512
24	24	12	GLN	GLN	G	G	10 - 491	31 - 512
25	25	13	VAL	VAL	B	B	13 - 491	34 - 512
26	26	13	VAL	VAL	H	H	13 - 491	34 - 512
27	27	14	ILE	ILE	C	C	14 - 491	35 - 512
28	28	14	ILE	ILE	D	D	14 - 491	35 - 512
29	29	15	GLN	GLN	C	C	10 - 491	31 - 512
30	30	15	GLN	GLN	E	E	10 - 491	31 - 512
31	31	16	GLN	GLN	C	C	10 - 491	31 - 512
32	32	16	GLN	GLN	F	F	10 - 491	31 - 512
33	33	17	GLN	GLN	C	C	10 - 491	31 - 512
34	34	17	GLN	GLN	G	G	10 - 491	31 - 512
35	35	18	VAL	VAL	C	C	13 - 491	34 - 512
36	36	18	VAL	VAL	H	H	13 - 491	34 - 512
37	37	19	ILE	ILE	D	D	14 - 491	35 - 512
38	38	19	ILE	ILE	E	E	14 - 491	35 - 512
39	39	20	ILE	ILE	D	D	14 - 491	35 - 512
40	40	20	ILE	ILE	F	F	14 - 491	35 - 512
41	41	21	ILE	ILE	D	D	14 - 491	35 - 512
42	42	21	ILE	ILE	G	G	14 - 491	35 - 512
43	43	22	ILE	ILE	D	D	14 - 491	35 - 512
44	44	22	ILE	ILE	H	H	14 - 491	35 - 512
45	45	23	GLN	GLN	E	E	10 - 491	31 - 512
46	46	23	GLN	GLN	F	F	10 - 491	31 - 512
47	47	24	GLN	GLN	E	E	10 - 491	31 - 512
48	48	24	GLN	GLN	G	G	10 - 491	31 - 512
49	49	25	VAL	VAL	E	E	13 - 491	34 - 512
50	50	25	VAL	VAL	H	H	13 - 491	34 - 512
51	51	26	GLN	GLN	F	F	10 - 491	31 - 512
52	52	26	GLN	GLN	G	G	10 - 491	31 - 512
53	53	27	VAL	VAL	F	F	13 - 491	34 - 512
54	54	27	VAL	VAL	H	H	13 - 491	34 - 512
55	55	28	VAL	VAL	G	G	13 - 491	34 - 512
56	56	28	VAL	VAL	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

#1: Protein	N-formimidoyl fortimicin A synthase Mass: 55052.918 Da / Num. of mol.: 8 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-GLY / GLYCINE Type: peptide linking / Mass: 75.067 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₅NO₂ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-I60 / [(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-(4-azanylbutanoylamino)-2-(hydroxymethyl)-4-oxidanyl-oxan-3-yl] carbamate Mass: 459.454 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₇H₂₉N₇O₈ / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2424 / 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: 3.4 Å³/Da / Density % sol: 63.81 %
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: TPS 05A / Wavelength: 1 Å
Detector	Type: RAYONIX MX300-HS / Detector: CCD / Date: Mar 11, 2022
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.119→30 Å / Num. obs: 322706 / % possible obs: 98.2 % / Redundancy: 4.6 % / R_merge(I) obs: 0.047 / R_pim(I) all: 0.025 / R_rim(I) all: 0.053 / Net I/σ(I): 30
Reflection shell	Resolution: 2.12→2.2 Å / Redundancy: 4.5 % / R_merge(I) obs: 0.6 / Mean I/σ(I) obs: 2.5 / Num. unique obs: 31907 / R_pim(I) all: 0.32 / R_rim(I) all: 0.68 / % possible all: 97.1

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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: 2.119→29.393 Å / Cor.coef. F_o:F_c: 0.945 / Cor.coef. F_o:F_c free: 0.934 / WR_factor R_free: 0.209 / WR_factor R_work: 0.189 / SU B: 4.338 / SU ML: 0.111 / Average fsc free: 0.9197 / Average fsc work: 0.9264 / Cross valid method: FREE R-VALUE / ESU R: 0.182 / ESU R Free: 0.152
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2148	16133	5.06 %
R_work	0.1946	302700	-
all	0.196	-	-
obs	-	318833	96.761 %

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: 31.025 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.129 Å²	0.032 Å²	-0.005 Å²
2-	-	0.112 Å²	0.082 Å²
3-	-	-	0.022 Å²

Refinement step

Cycle: LAST / Resolution: 2.119→29.393 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	28839	0	720	2424	31983

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	30300
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.017	28137
X-RAY DIFFRACTION	r_angle_refined_deg	1.41	1.641	41386
X-RAY DIFFRACTION	r_angle_other_deg	1.309	1.575	64610
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.813	5	3801
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	28.404	20.383	1618
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.58	15	4502
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.409	15	272
X-RAY DIFFRACTION	r_chiral_restr	0.067	0.2	3940
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	34616
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	6840
X-RAY DIFFRACTION	r_nbd_refined	0.191	0.2	6125
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.19	0.2	26335
X-RAY DIFFRACTION	r_nbtor_refined	0.155	0.2	14648
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.079	0.2	13512
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.155	0.2	2139
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.037	0.2	2
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.174	0.2	30
X-RAY DIFFRACTION	r_nbd_other	0.246	0.2	70
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.144	0.2	20
X-RAY DIFFRACTION	r_mcbond_it	2.185	3.094	15252
X-RAY DIFFRACTION	r_mcbond_other	2.184	3.094	15250
X-RAY DIFFRACTION	r_mcangle_it	3.339	4.627	19037
X-RAY DIFFRACTION	r_mcangle_other	3.338	4.627	19037
X-RAY DIFFRACTION	r_scbond_it	2.838	3.479	15048
X-RAY DIFFRACTION	r_scbond_other	2.838	3.479	15049
X-RAY DIFFRACTION	r_scangle_it	4.488	5.099	22349
X-RAY DIFFRACTION	r_scangle_other	4.488	5.1	22350
X-RAY DIFFRACTION	r_lrange_it	6.668	37.426	34173
X-RAY DIFFRACTION	r_lrange_other	6.668	37.427	34174
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.049	0.05	15294
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.062	0.05	14714
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.052	0.05	14695
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.015	0.05	15581
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.048	0.05	15296
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.065	0.05	14675
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.05	0.05	14679
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.06	0.05	14806
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.051	0.05	14734
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.049	0.05	15352
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.01	0.05	15630
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.062	0.05	14766
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.049	0.05	14727
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.062	0.05	14265
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.062	0.05	14761
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.06	0.05	14815
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.027	0.05	15218
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.072	0.05	14128
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.051	0.05	14737
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.051	0.05	14743
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.064	0.05	14240
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.02	0.05	14837
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.048	0.05	15314
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.064	0.05	14686
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.049	0.05	14685
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.062	0.05	14774
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.049	0.05	14724
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.073	0.05	14105

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	0.04867	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.04867	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.06207	0.05009
2	4	C	X-RAY DIFFRACTION	Local ncs	0.06207	0.05009
3	5	A	X-RAY DIFFRACTION	Local ncs	0.05247	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.05247	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.01496	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.01496	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.04797	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.04797	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06476	0.05008
6	12	G	X-RAY DIFFRACTION	Local ncs	0.06476	0.05008
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05018	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.05018	0.05009
8	15	B	X-RAY DIFFRACTION	Local ncs	0.0596	0.05008
8	16	C	X-RAY DIFFRACTION	Local ncs	0.0596	0.05008
9	17	B	X-RAY DIFFRACTION	Local ncs	0.05059	0.05009
9	18	D	X-RAY DIFFRACTION	Local ncs	0.05059	0.05009
10	19	B	X-RAY DIFFRACTION	Local ncs	0.04854	0.05009
10	20	E	X-RAY DIFFRACTION	Local ncs	0.04854	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.00973	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.00973	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.06196	0.05008
12	24	G	X-RAY DIFFRACTION	Local ncs	0.06196	0.05008
13	25	B	X-RAY DIFFRACTION	Local ncs	0.04917	0.05009
13	26	H	X-RAY DIFFRACTION	Local ncs	0.04917	0.05009
14	27	C	X-RAY DIFFRACTION	Local ncs	0.06216	0.05009
14	28	D	X-RAY DIFFRACTION	Local ncs	0.06216	0.05009
15	29	C	X-RAY DIFFRACTION	Local ncs	0.06182	0.05009
15	30	E	X-RAY DIFFRACTION	Local ncs	0.06182	0.05009
16	31	C	X-RAY DIFFRACTION	Local ncs	0.06038	0.05009
16	32	F	X-RAY DIFFRACTION	Local ncs	0.06038	0.05009
17	33	C	X-RAY DIFFRACTION	Local ncs	0.02696	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.02696	0.0501
18	35	C	X-RAY DIFFRACTION	Local ncs	0.07154	0.05009
18	36	H	X-RAY DIFFRACTION	Local ncs	0.07154	0.05009
19	37	D	X-RAY DIFFRACTION	Local ncs	0.05097	0.05009
19	38	E	X-RAY DIFFRACTION	Local ncs	0.05097	0.05009
20	39	D	X-RAY DIFFRACTION	Local ncs	0.0511	0.05009
20	40	F	X-RAY DIFFRACTION	Local ncs	0.0511	0.05009
21	41	D	X-RAY DIFFRACTION	Local ncs	0.06431	0.05009
21	42	G	X-RAY DIFFRACTION	Local ncs	0.06431	0.05009
22	43	D	X-RAY DIFFRACTION	Local ncs	0.01967	0.0501
22	44	H	X-RAY DIFFRACTION	Local ncs	0.01967	0.0501
23	45	E	X-RAY DIFFRACTION	Local ncs	0.0479	0.05009
23	46	F	X-RAY DIFFRACTION	Local ncs	0.0479	0.05009
24	47	E	X-RAY DIFFRACTION	Local ncs	0.06444	0.05008
24	48	G	X-RAY DIFFRACTION	Local ncs	0.06444	0.05008
25	49	E	X-RAY DIFFRACTION	Local ncs	0.04867	0.05009
25	50	H	X-RAY DIFFRACTION	Local ncs	0.04867	0.05009
26	51	F	X-RAY DIFFRACTION	Local ncs	0.06229	0.05009
26	52	G	X-RAY DIFFRACTION	Local ncs	0.06229	0.05009
27	53	F	X-RAY DIFFRACTION	Local ncs	0.04854	0.05009
27	54	H	X-RAY DIFFRACTION	Local ncs	0.04854	0.05009
28	55	G	X-RAY DIFFRACTION	Local ncs	0.07312	0.05009
28	56	H	X-RAY DIFFRACTION	Local ncs	0.07312	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 (%)
2.119-2.174	0.282	991	0.271	18399	X-RAY DIFFRACTION	79.7253
2.174-2.234	0.272	1108	0.256	21665	X-RAY DIFFRACTION	95.6768
2.234-2.299	0.264	1078	0.243	21444	X-RAY DIFFRACTION	97.4219
2.299-2.369	0.247	1140	0.224	20727	X-RAY DIFFRACTION	97.5683
2.369-2.447	0.247	1096	0.213	20171	X-RAY DIFFRACTION	97.7478
2.447-2.533	0.241	1031	0.209	19547	X-RAY DIFFRACTION	97.8786
2.533-2.628	0.244	1038	0.208	18899	X-RAY DIFFRACTION	98.0235
2.628-2.736	0.236	935	0.202	18213	X-RAY DIFFRACTION	98.1194
2.736-2.857	0.243	932	0.2	17440	X-RAY DIFFRACTION	98.3038
2.857-2.997	0.209	980	0.198	16646	X-RAY DIFFRACTION	98.4363
2.997-3.159	0.219	845	0.194	15981	X-RAY DIFFRACTION	98.6053
3.159-3.35	0.218	792	0.197	15122	X-RAY DIFFRACTION	98.7466
3.35-3.581	0.21	736	0.193	14218	X-RAY DIFFRACTION	98.8563
3.581-3.868	0.197	682	0.182	13247	X-RAY DIFFRACTION	99.026
3.868-4.237	0.185	571	0.165	12262	X-RAY DIFFRACTION	99.1654
4.237-4.736	0.168	660	0.151	10997	X-RAY DIFFRACTION	99.293
4.736-5.468	0.178	493	0.161	9788	X-RAY DIFFRACTION	99.4968
5.468-6.694	0.214	493	0.191	8186	X-RAY DIFFRACTION	99.5984
6.694-9.455	0.158	361	0.159	6371	X-RAY DIFFRACTION	99.7777
9.455-29.393	0.182	171	0.184	3377	X-RAY DIFFRACTION	96.0476

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