PDB-8c4i: Ligand-free Crystal Structure of the decameric Sulfofructose Tran...

ID or keywords:

Entry

Database: PDB / ID: 8c4i

Title

Ligand-free Crystal Structure of the decameric Sulfofructose Transaldolase BmSF-TAL

Components

BmSF-TAL

Keywords

TRANSFERASE / Transaldolase / Sulfofugar / Decamer

Function / homology

Function and homology information

6-deoxy-6-sulfo-D-fructose transaldolase / transaldolase activity / aldehyde-lyase activity / carbohydrate metabolic process
Similarity search - Function

Biological species

Bacillus aryabhattai (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.2 Å

Authors

Snow, A.J.D. / Sharma, M. / Davies, G.J.

Funding support

United Kingdom, 1items

Citation

Journal: Structure / Year: 2023
Title: Structure and mechanism of sulfofructose transaldolase, a key enzyme in sulfoquinovose metabolism.
Authors: Alexander J D Snow / Mahima Sharma / Palika Abayakoon / Spencer J Williams / James N Blaza / Gideon J Davies /

Abstract: Sulfoquinovose (SQ) is a key component of plant sulfolipids (sulfoquinovosyl diacylglycerols) and a major environmental reservoir of biological sulfur. Breakdown of SQ is achieved by bacteria through ...

History

Deposition	Jan 4, 2023	Deposition site: PDBE / Processing site: PDBE
Supersession	Feb 22, 2023	ID: 8BCO
Revision 1.0	Feb 22, 2023	Provider: repository / Type: Initial release
Revision 1.1	Mar 8, 2023	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.2	Mar 15, 2023	Group: Database references / Category: citation / Item: _citation.journal_volume / _citation.page_first
Revision 1.3	Nov 15, 2023	Group: Data collection / Source and taxonomy / Category: chem_comp_atom / chem_comp_bond / entity_src_gen Item: _entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id / _entity_src_gen.pdbx_gene_src_scientific_name

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8c4i.cif.gz	795.6 KB	Display	PDBx/mmCIF format
PDB format	pdb8c4i.ent.gz	646.6 KB	Display	PDB format
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Validation report

Summary document	8c4i_validation.pdf.gz	495 KB	Display	wwPDB validaton report
Full document	8c4i_full_validation.pdf.gz	529.2 KB	Display
Data in XML	8c4i_validation.xml.gz	75.6 KB	Display
Data in CIF	8c4i_validation.cif.gz	101 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/c4/8c4i ftp://data.pdbj.org/pub/pdb/validation_reports/c4/8c4i	HTTPS FTP

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Related structure data

Related structure data	15960C 15961C 15962C 8bc2C 8bc3C 8bc4C 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

Deposited unit

A: BmSF-TAL

B: BmSF-TAL

C: BmSF-TAL

D: BmSF-TAL

E: BmSF-TAL

F: BmSF-TAL

G: BmSF-TAL

H: BmSF-TAL

J: BmSF-TAL

K: BmSF-TAL

253 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	73.891, 120.839, 152.643
Angle α, β, γ (deg.)	90.000, 93.401, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Auth asym-ID	Auth seq-ID
1	1	1	A	1 - 217
2	1	1	A	1 - 217
3	2	2	A	1 - 217
4	2	2	A	1 - 217
5	3	3	A	1 - 217
6	3	3	A	1 - 217
7	4	4	A	1 - 216
8	4	4	A	1 - 216
9	5	5	A	1 - 217
10	5	5	A	1 - 217
11	6	6	A	1 - 218
12	6	6	A	1 - 218
13	7	7	A	1 - 218
14	7	7	A	1 - 218
15	8	8	A	1 - 218
16	8	8	A	1 - 218
17	9	9	A	1 - 217
18	9	9	A	1 - 217
19	10	10	A	1 - 220
20	10	10	A	1 - 220
21	11	11	A	1 - 218
22	11	11	A	1 - 218
23	12	12	A	1 - 216
24	12	12	A	1 - 216
25	13	13	A	1 - 221
26	13	13	A	1 - 221
27	14	14	A	1 - 217
28	14	14	A	1 - 217
29	15	15	A	1 - 217
30	15	15	A	1 - 217
31	16	16	A	1 - 217
32	16	16	A	1 - 217
33	17	17	A	1 - 218
34	17	17	A	1 - 218
35	18	18	A	1 - 218
36	18	18	A	1 - 218
37	19	19	A	1 - 216
38	19	19	A	1 - 216
39	20	20	A	1 - 220
40	20	20	A	1 - 220
41	21	21	A	1 - 217
42	21	21	A	1 - 217
43	22	22	A	1 - 217
44	22	22	A	1 - 217
45	23	23	A	1 - 217
46	23	23	A	1 - 217
47	24	24	A	1 - 218
48	24	24	A	1 - 218
49	25	25	A	1 - 216
50	25	25	A	1 - 216
51	26	26	A	1 - 218
52	26	26	A	1 - 218
53	27	27	A	1 - 217
54	27	27	A	1 - 217
55	28	28	A	1 - 217
56	28	28	A	1 - 217
57	29	29	A	1 - 217
58	29	29	A	1 - 217
59	30	30	A	1 - 219
60	30	30	A	1 - 219
61	31	31	A	1 - 216
62	31	31	A	1 - 216
63	32	32	A	1 - 216
64	32	32	A	1 - 216
65	33	33	A	1 - 216
66	33	33	A	1 - 216
67	34	34	A	1 - 216
68	34	34	A	1 - 216
69	35	35	A	1 - 216
70	35	35	A	1 - 216
71	36	36	A	1 - 217
72	36	36	A	1 - 217
73	37	37	A	1 - 217
74	37	37	A	1 - 217
75	38	38	A	1 - 217
76	38	38	A	1 - 217
77	39	39	A	1 - 218
78	39	39	A	1 - 218
79	40	40	A	1 - 218
80	40	40	A	1 - 218
81	41	41	A	1 - 218
82	41	41	A	1 - 218
83	42	42	A	1 - 217
84	42	42	A	1 - 217
85	43	43	A	1 - 218
86	43	43	A	1 - 218
87	44	44	A	1 - 217
88	44	44	A	1 - 217
89	45	45	A	1 - 217
90	45	45	A	1 - 217

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

#1: Protein	BmSF-TAL Mass: 25311.557 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus aryabhattai (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A7W3N5X5
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 144 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.69 Å³/Da / Density % sol: 54.25 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.4 Details: 0.2 M NaSO4, 0.1 M bis-TRIS propane, 20% PEG 3350, with a 3:2 protein:mother liquor ratio and 1 ul drop size. Protein was used in 50 mM TRIS, 300 mM NaCl pH 7.4 at 23 mg/ml

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

Diamond

/ Beamline: I03 / Wavelength: 0.9763 Å

Detector

Type: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Feb 3, 2021

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9763 Å / Relative weight: 1

Reflection

Resolution: 3.2→68.084 Å / Num. obs: 44297 / % possible obs: 99.9 % / Redundancy: 6.7 % / CC_1/2: 0.978 / R_merge(I) obs: 0.177 / R_pim(I) all: 0.113 / R_rim(I) all: 0.21 / Net I/σ(I): 6.6

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all
11.97-67.99	6.2	0.058	881	0.831	0.04	0.071
3.2-3.32	7	0.498	4601	0.923	0.308	0.586

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0403	refinement
REFMAC	5.8.0403	refinement
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 3.2→68.084 Å / Cor.coef. F_o:F_c: 0.871 / Cor.coef. F_o:F_c free: 0.871 / WR_factor R_free: 0.262 / WR_factor R_work: 0.225 / SU B: 26.907 / SU ML: 0.435 / Average fsc free: 0.9474 / Average fsc work: 0.9561 / Cross valid method: FREE R-VALUE / ESU R Free: 0.554
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2682	2095	4.746 %
R_work	0.2353	42049	-
all	0.237	-	-
obs	-	44144	99.576 %

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: 46.87 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.894 Å²	0 Å²	-0.313 Å²
2-	-	6.599 Å²	0 Å²
3-	-	-	-4.634 Å²

Refinement step

Cycle: LAST / Resolution: 3.2→68.084 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16741	0	0	144	16885

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.006	0.011	17140
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	15395
X-RAY DIFFRACTION	r_angle_refined_deg	1.281	1.64	23350
X-RAY DIFFRACTION	r_angle_other_deg	0.472	1.568	35316
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.183	5	2181
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	9.943	5	43
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.896	10	2550
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	15.596	10	800
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	2594
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	20320
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4052
X-RAY DIFFRACTION	r_nbd_refined	0.249	0.2	3870
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.205	0.2	15028
X-RAY DIFFRACTION	r_nbtor_refined	0.189	0.2	8730
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.078	0.2	9164
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.179	0.2	311
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.174	0.2	5
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.141	0.2	1
X-RAY DIFFRACTION	r_nbd_other	0.107	0.2	2
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.115	0.2	2
X-RAY DIFFRACTION	r_mcbond_it	3.611	4.894	8754
X-RAY DIFFRACTION	r_mcbond_other	3.61	4.894	8754
X-RAY DIFFRACTION	r_mcangle_it	5.8	8.793	10925
X-RAY DIFFRACTION	r_mcangle_other	5.8	8.793	10926
X-RAY DIFFRACTION	r_scbond_it	3.789	5.157	8386
X-RAY DIFFRACTION	r_scbond_other	3.789	5.157	8386
X-RAY DIFFRACTION	r_scangle_it	6.256	9.355	12425
X-RAY DIFFRACTION	r_scangle_other	6.256	9.355	12426
X-RAY DIFFRACTION	r_lrange_it	8.751	45.191	19321
X-RAY DIFFRACTION	r_lrange_other	8.75	45.191	19320
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.083	0.05	6900
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.083	0.05	6905
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.094	0.05	6799
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.088	0.05	6721
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.086	0.05	6448
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.085	0.05	6575
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.098	0.05	6454
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.085	0.05	6677
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.081	0.05	6847
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.082	0.05	6927
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.094	0.05	6798
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.078	0.05	6740
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.084	0.05	6573
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.082	0.05	6550
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.097	0.05	6399
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.087	0.05	6615
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.082	0.05	6843
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.088	0.05	6790
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.084	0.05	6676
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.078	0.05	6528
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.088	0.05	6459
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.103	0.05	6332
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.079	0.05	6620
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.078	0.05	6837
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.09	0.05	6656
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.083	0.05	6468
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.098	0.05	6448
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.108	0.05	6315
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.102	0.05	6536
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.086	0.05	6816
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.079	0.05	6304
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.076	0.05	6436
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.096	0.05	6248
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.083	0.05	6502
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.08	0.05	6651
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.076	0.05	6261
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.094	0.05	6152
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.093	0.05	6225
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.084	0.05	6438
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.096	0.05	6188
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.094	0.05	6342
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.086	0.05	6438
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.099	0.05	6220
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.098	0.05	6355
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.074	0.05	6600

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	0.083	0.0501
1	2	A	X-RAY DIFFRACTION	Local ncs	0.083	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.08271	0.0501
2	4	A	X-RAY DIFFRACTION	Local ncs	0.08271	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.09374	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.09374	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.0883	0.05009
4	8	A	X-RAY DIFFRACTION	Local ncs	0.0883	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.08553	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.08553	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.08511	0.05009
6	12	A	X-RAY DIFFRACTION	Local ncs	0.08511	0.05009
7	13	A	X-RAY DIFFRACTION	Local ncs	0.09799	0.05009
7	14	A	X-RAY DIFFRACTION	Local ncs	0.09799	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.08491	0.05009
8	16	A	X-RAY DIFFRACTION	Local ncs	0.08491	0.05009
9	17	A	X-RAY DIFFRACTION	Local ncs	0.08098	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.08098	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.08155	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.08155	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.09439	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.09439	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.07754	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.07754	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.08402	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.08402	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.0821	0.05009
14	28	A	X-RAY DIFFRACTION	Local ncs	0.0821	0.05009
15	29	A	X-RAY DIFFRACTION	Local ncs	0.09707	0.05009
15	30	A	X-RAY DIFFRACTION	Local ncs	0.09707	0.05009
16	31	A	X-RAY DIFFRACTION	Local ncs	0.08654	0.05009
16	32	A	X-RAY DIFFRACTION	Local ncs	0.08654	0.05009
17	33	A	X-RAY DIFFRACTION	Local ncs	0.08182	0.05009
17	34	A	X-RAY DIFFRACTION	Local ncs	0.08182	0.05009
18	35	A	X-RAY DIFFRACTION	Local ncs	0.08776	0.05009
18	36	A	X-RAY DIFFRACTION	Local ncs	0.08776	0.05009
19	37	A	X-RAY DIFFRACTION	Local ncs	0.08448	0.05009
19	38	A	X-RAY DIFFRACTION	Local ncs	0.08448	0.05009
20	39	A	X-RAY DIFFRACTION	Local ncs	0.07756	0.05009
20	40	A	X-RAY DIFFRACTION	Local ncs	0.07756	0.05009
21	41	A	X-RAY DIFFRACTION	Local ncs	0.08836	0.05009
21	42	A	X-RAY DIFFRACTION	Local ncs	0.08836	0.05009
22	43	A	X-RAY DIFFRACTION	Local ncs	0.10301	0.05009
22	44	A	X-RAY DIFFRACTION	Local ncs	0.10301	0.05009
23	45	A	X-RAY DIFFRACTION	Local ncs	0.07887	0.05009
23	46	A	X-RAY DIFFRACTION	Local ncs	0.07887	0.05009
24	47	A	X-RAY DIFFRACTION	Local ncs	0.07799	0.05009
24	48	A	X-RAY DIFFRACTION	Local ncs	0.07799	0.05009
25	49	A	X-RAY DIFFRACTION	Local ncs	0.08963	0.05009
25	50	A	X-RAY DIFFRACTION	Local ncs	0.08963	0.05009
26	51	A	X-RAY DIFFRACTION	Local ncs	0.08317	0.0501
26	52	A	X-RAY DIFFRACTION	Local ncs	0.08317	0.0501
27	53	A	X-RAY DIFFRACTION	Local ncs	0.0984	0.05009
27	54	A	X-RAY DIFFRACTION	Local ncs	0.0984	0.05009
28	55	A	X-RAY DIFFRACTION	Local ncs	0.1076	0.05009
28	56	A	X-RAY DIFFRACTION	Local ncs	0.1076	0.05009
29	57	A	X-RAY DIFFRACTION	Local ncs	0.10236	0.05009
29	58	A	X-RAY DIFFRACTION	Local ncs	0.10236	0.05009
30	59	A	X-RAY DIFFRACTION	Local ncs	0.08627	0.05009
30	60	A	X-RAY DIFFRACTION	Local ncs	0.08627	0.05009
31	61	A	X-RAY DIFFRACTION	Local ncs	0.07932	0.05009
31	62	A	X-RAY DIFFRACTION	Local ncs	0.07932	0.05009
32	63	A	X-RAY DIFFRACTION	Local ncs	0.07601	0.05009
32	64	A	X-RAY DIFFRACTION	Local ncs	0.07601	0.05009
33	65	A	X-RAY DIFFRACTION	Local ncs	0.09592	0.05009
33	66	A	X-RAY DIFFRACTION	Local ncs	0.09592	0.05009
34	67	A	X-RAY DIFFRACTION	Local ncs	0.08308	0.05009
34	68	A	X-RAY DIFFRACTION	Local ncs	0.08308	0.05009
35	69	A	X-RAY DIFFRACTION	Local ncs	0.07951	0.05009
35	70	A	X-RAY DIFFRACTION	Local ncs	0.07951	0.05009
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07632	0.05009
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07632	0.05009
37	73	A	X-RAY DIFFRACTION	Local ncs	0.09376	0.05009
37	74	A	X-RAY DIFFRACTION	Local ncs	0.09376	0.05009
38	75	A	X-RAY DIFFRACTION	Local ncs	0.09295	0.05009
38	76	A	X-RAY DIFFRACTION	Local ncs	0.09295	0.05009
39	77	A	X-RAY DIFFRACTION	Local ncs	0.08426	0.05009
39	78	A	X-RAY DIFFRACTION	Local ncs	0.08426	0.05009
40	79	A	X-RAY DIFFRACTION	Local ncs	0.09606	0.05009
40	80	A	X-RAY DIFFRACTION	Local ncs	0.09606	0.05009
41	81	A	X-RAY DIFFRACTION	Local ncs	0.0941	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.0941	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.08583	0.05009
42	84	A	X-RAY DIFFRACTION	Local ncs	0.08583	0.05009
43	85	A	X-RAY DIFFRACTION	Local ncs	0.09894	0.05009
43	86	A	X-RAY DIFFRACTION	Local ncs	0.09894	0.05009
44	87	A	X-RAY DIFFRACTION	Local ncs	0.09812	0.05009
44	88	A	X-RAY DIFFRACTION	Local ncs	0.09812	0.05009
45	89	A	X-RAY DIFFRACTION	Local ncs	0.07398	0.05009
45	90	A	X-RAY DIFFRACTION	Local ncs	0.07398	0.05009

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	R_factor all	Num. reflection all	Fsc free	Fsc work	% reflection obs (%)	WR_factor R_work
3.2-3.283	0.324	156	0.279	3067	0.282	3229	0.925	0.953	99.8142	0.274
3.283-3.373	0.342	141	0.281	3049	0.284	3203	0.93	0.951	99.5941	0.276
3.373-3.47	0.335	125	0.261	2958	0.264	3094	0.931	0.959	99.6445	0.253
3.47-3.577	0.321	130	0.261	2821	0.264	2956	0.933	0.958	99.8309	0.254
3.577-3.694	0.439	133	0.435	2763	0.435	2937	0.845	0.813	98.604	0.398
3.694-3.823	0.331	137	0.301	2654	0.302	2818	0.934	0.94	99.0419	0.291
3.823-3.967	0.265	139	0.258	2540	0.258	2702	0.953	0.947	99.1488	0.246
3.967-4.128	0.261	121	0.208	2516	0.211	2651	0.962	0.974	99.4719	0.202
4.128-4.311	0.243	126	0.191	2367	0.194	2499	0.968	0.978	99.7599	0.188
4.311-4.521	0.256	117	0.171	2264	0.175	2386	0.965	0.983	99.7904	0.171
4.521-4.764	0.188	111	0.168	2173	0.169	2291	0.983	0.983	99.6945	0.167
4.764-5.051	0.204	80	0.169	2090	0.17	2172	0.975	0.983	99.9079	0.17
5.051-5.398	0.236	113	0.194	1919	0.196	2034	0.967	0.978	99.9017	0.194
5.398-5.828	0.278	85	0.194	1796	0.197	1886	0.957	0.98	99.7349	0.193
5.828-6.379	0.257	71	0.225	1690	0.226	1763	0.964	0.972	99.8866	0.226
6.379-7.124	0.248	97	0.203	1490	0.206	1588	0.965	0.976	99.937	0.207
7.124-8.211	0.22	63	0.185	1365	0.187	1430	0.97	0.98	99.8601	0.191
8.211-10.021	0.168	73	0.168	1113	0.168	1189	0.984	0.986	99.7477	0.176
10.021-14.02	0.155	53	0.2	887	0.197	943	0.986	0.981	99.6819	0.21
14.02-68.084	0.368	24	0.37	527	0.37	557	0.939	0.908	98.9228	0.372

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