PDB-7qwt: Rieske non-heme iron monooxygenase for guaiacol O-demethylation

ID or keywords:

Entry

Database: PDB / ID: 7qwt

Title

Rieske non-heme iron monooxygenase for guaiacol O-demethylation

Components

Rieske (2Fe-2S) domain protein

Keywords

OXIDOREDUCTASE / Lignin degradation / Trimer

Function / homology

Function and homology information

2 iron, 2 sulfur cluster binding /

oxidoreductase activity /

metal ion binding
Similarity search - Function

Biological species

Rhizorhabdus wittichii RW1 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 3.712 Å

Authors

Hinchen, D.J. / Zahn, M. / Bleem, A. / Beckham, G.T. / McGeehan, J.E.

Funding support

United Kingdom,

United States, 2items

Citation

Journal: Chem Catal / Year: 2022
Title: Discovery, characterization, and metabolic engineering of Rieske non-heme iron monooxygenases for guaiacol O-demethylation
Authors: Bleem, A. / Kuatsjah, E. / Presley, G.N. / Hinchen, D.J. / Zahn, M. / Garcia, D.C. / Michener, W.E. / Konig, G. / Tornesakis, K. / Allemann, M.N. / Giannone, R.J. / McGeehan, J.E. / Beckham, ...

History

Deposition	Jan 25, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 1, 2022	Provider: repository / Type: Initial release
Revision 1.1	May 1, 2024	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / citation / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _citation.country / _citation.journal_id_ISSN / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7qwt.cif.gz	1.2 MB	Display	PDBx/mmCIF format
PDB format	pdb7qwt.ent.gz	986.3 KB	Display	PDB format
PDBx/mmJSON format	7qwt.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/qw/7qwt ftp://data.pdbj.org/pub/pdb/validation_reports/qw/7qwt	HTTPS FTP

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Related structure data

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	#137 - May 2011 Cytochrome bc1 similarity (5) #36 - Dec 2002 Cytochrome c similarity (5) #117 - Sep 2009 Xanthine Oxidoreductase similarity (1) #144 - Dec 2011 Complex I similarity (1) #111 - Mar 2009 Hydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #82 - Oct 2006 Cytochrome p450 similarity (1) #241 - Jan 2020 Twenty Years of Molecules similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#137 - May 2011
Cytochrome bc1
similarity (5)
#36 - Dec 2002
Cytochrome c
similarity (5)
#117 - Sep 2009
Xanthine Oxidoreductase
similarity (1)
#144 - Dec 2011
Complex I
similarity (1)
#111 - Mar 2009
Hydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#82 - Oct 2006
Cytochrome p450
similarity (1)
#241 - Jan 2020
Twenty Years of Molecules
similarity (1)

Deposited unit

A: Rieske (2Fe-2S) domain protein

B: Rieske (2Fe-2S) domain protein

C: Rieske (2Fe-2S) domain protein

D: Rieske (2Fe-2S) domain protein

E: Rieske (2Fe-2S) domain protein

F: Rieske (2Fe-2S) domain protein

G: Rieske (2Fe-2S) domain protein

H: Rieske (2Fe-2S) domain protein

I: Rieske (2Fe-2S) domain protein

hetero molecules

383 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Rieske (2Fe-2S) domain protein

B: Rieske (2Fe-2S) domain protein

C: Rieske (2Fe-2S) domain protein

hetero molecules

defined by author&software
Evidence: gel filtration
128 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Rieske (2Fe-2S) domain protein

E: Rieske (2Fe-2S) domain protein

F: Rieske (2Fe-2S) domain protein

hetero molecules

defined by author&software
128 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: Rieske (2Fe-2S) domain protein

hetero molecules

G: Rieske (2Fe-2S) domain protein

hetero molecules

G: Rieske (2Fe-2S) domain protein

hetero molecules

defined by author&software
128 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

H: Rieske (2Fe-2S) domain protein

hetero molecules

H: Rieske (2Fe-2S) domain protein

hetero molecules

H: Rieske (2Fe-2S) domain protein

hetero molecules

defined by author&software
128 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

I: Rieske (2Fe-2S) domain protein

hetero molecules

I: Rieske (2Fe-2S) domain protein

hetero molecules

I: Rieske (2Fe-2S) domain protein

hetero molecules

defined by author&software
128 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	315.580, 315.580, 189.962
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	146
Space group name H-M	H3

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

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

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	SER	SER	A	A	3 - 352	23 - 372
2	2	1	SER	SER	B	B	3 - 352	23 - 372
3	3	2	SER	SER	A	A	3 - 352	23 - 372
4	4	2	SER	SER	C	C	3 - 352	23 - 372
5	5	3	SER	SER	A	A	3 - 352	23 - 372
6	6	3	SER	SER	D	D	3 - 352	23 - 372
7	7	4	GLY	GLY	A	A	2 - 353	22 - 373
8	8	4	GLY	GLY	E	E	2 - 353	22 - 373
9	9	5	SER	SER	A	A	3 - 352	23 - 372
10	10	5	SER	SER	F	F	3 - 352	23 - 372
11	11	6	SER	SER	A	A	3 - 352	23 - 372
12	12	6	SER	SER	G	G	3 - 352	23 - 372
13	13	7	SER	SER	A	A	3 - 352	23 - 372
14	14	7	SER	SER	H	H	3 - 352	23 - 372
15	15	8	SER	SER	A	A	3 - 352	23 - 372
16	16	8	SER	SER	I	I	3 - 352	23 - 372
17	17	9	SER	SER	B	B	3 - 353	23 - 373
18	18	9	SER	SER	C	C	3 - 353	23 - 373
19	19	10	SER	SER	B	B	3 - 353	23 - 373
20	20	10	SER	SER	D	D	3 - 353	23 - 373
21	21	11	SER	SER	B	B	3 - 352	23 - 372
22	22	11	SER	SER	E	E	3 - 352	23 - 372
23	23	12	SER	SER	B	B	3 - 353	23 - 373
24	24	12	SER	SER	F	F	3 - 353	23 - 373
25	25	13	SER	SER	B	B	3 - 353	23 - 373
26	26	13	SER	SER	G	G	3 - 353	23 - 373
27	27	14	SER	SER	B	B	3 - 353	23 - 373
28	28	14	SER	SER	H	H	3 - 353	23 - 373
29	29	15	SER	SER	B	B	3 - 353	23 - 373
30	30	15	SER	SER	I	I	3 - 353	23 - 373
31	31	16	SER	SER	C	C	3 - 353	23 - 373
32	32	16	SER	SER	D	D	3 - 353	23 - 373
33	33	17	SER	SER	C	C	3 - 352	23 - 372
34	34	17	SER	SER	E	E	3 - 352	23 - 372
35	35	18	SER	SER	C	C	3 - 353	23 - 373
36	36	18	SER	SER	F	F	3 - 353	23 - 373
37	37	19	SER	SER	C	C	3 - 353	23 - 373
38	38	19	SER	SER	G	G	3 - 353	23 - 373
39	39	20	SER	SER	C	C	3 - 353	23 - 373
40	40	20	SER	SER	H	H	3 - 353	23 - 373
41	41	21	SER	SER	C	C	3 - 353	23 - 373
42	42	21	SER	SER	I	I	3 - 353	23 - 373
43	43	22	SER	SER	D	D	3 - 352	23 - 372
44	44	22	SER	SER	E	E	3 - 352	23 - 372
45	45	23	SER	SER	D	D	3 - 353	23 - 373
46	46	23	SER	SER	F	F	3 - 353	23 - 373
47	47	24	SER	SER	D	D	3 - 353	23 - 373
48	48	24	SER	SER	G	G	3 - 353	23 - 373
49	49	25	SER	SER	D	D	3 - 353	23 - 373
50	50	25	SER	SER	H	H	3 - 353	23 - 373
51	51	26	SER	SER	D	D	3 - 353	23 - 373
52	52	26	SER	SER	I	I	3 - 353	23 - 373
53	53	27	SER	SER	E	E	3 - 352	23 - 372
54	54	27	SER	SER	F	F	3 - 352	23 - 372
55	55	28	SER	SER	E	E	3 - 352	23 - 372
56	56	28	SER	SER	G	G	3 - 352	23 - 372
57	57	29	SER	SER	E	E	3 - 352	23 - 372
58	58	29	SER	SER	H	H	3 - 352	23 - 372
59	59	30	SER	SER	E	E	3 - 352	23 - 372
60	60	30	SER	SER	I	I	3 - 352	23 - 372
61	61	31	SER	SER	F	F	3 - 353	23 - 373
62	62	31	SER	SER	G	G	3 - 353	23 - 373
63	63	32	SER	SER	F	F	3 - 353	23 - 373
64	64	32	SER	SER	H	H	3 - 353	23 - 373
65	65	33	SER	SER	F	F	3 - 353	23 - 373
66	66	33	SER	SER	I	I	3 - 353	23 - 373
67	67	34	SER	SER	G	G	3 - 353	23 - 373
68	68	34	SER	SER	H	H	3 - 353	23 - 373
69	69	35	SER	SER	G	G	3 - 353	23 - 373
70	70	35	SER	SER	I	I	3 - 353	23 - 373
71	71	36	SER	SER	H	H	3 - 353	23 - 373
72	72	36	SER	SER	I	I	3 - 353	23 - 373

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

#1: Protein	Rieske (2Fe-2S) domain protein / Non-heme iron rieske monoxygenase Mass: 42313.477 Da / Num. of mol.: 9 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rhizorhabdus wittichii RW1 (bacteria) / Strain: RW1 / DSM 6014 / JCM 10273 / Gene: Swit_3266 / Production host: Escherichia coli (E. coli) / Variant (production host): Lemo21 (DE3) / References: UniProt: A5VBE6
#2: Chemical	ChemComp-FES / FE2/S2 (INORGANIC) CLUSTER / Iron–sulfur cluster Mass: 175.820 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Fe₂S₂ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-FE / FE (III) ION / Iron Mass: 55.845 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Fe / Feature type: SUBJECT OF INVESTIGATION
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: 4.78 Å³/Da / Density % sol: 74.27 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 1.0 M Ammonium citrate tribasic, 0.1 M Bistris propane

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

Diamond

/ Beamline: I03 / Wavelength: 0.97628 Å

Detector

Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Oct 15, 2021

Radiation

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

Radiation wavelength

Wavelength: 0.97628 Å / Relative weight: 1

Reflection twin

Type	Crystal-ID	ID	Operator	Domain-ID	Fraction
pseudo-merohedral	1	1	H, K, L	1	0.7173
pseudo-merohedral	2	2	K, H, -L	2	0.2827

Reflection

Resolution: 3.71→157.79 Å / Num. obs: 65629 / % possible obs: 88.05 % / Redundancy: 10.1 % / CC_1/2: 0.989 / R_merge(I) obs: 0.398 / R_pim(I) all: 0.127 / R_rim(I) all: 0.418 / Net I/σ(I): 1.2

Reflection shell

Resolution: 3.713→3.932 Å / Redundancy: 10.08 % / R_merge(I) obs: 1.988 / Mean I/σ(I) obs: 1.436 / Num. unique obs: 3282 / CC_1/2: 0.373 / R_pim(I) all: 0.65 / R_rim(I) all: 2.094 / % possible all: 100

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
autoPROC		data reduction
STARANISO		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: Alphafold model

Resolution: 3.712→157.79 Å / Cor.coef. F_o:F_c: 0.905 / Cor.coef. F_o:F_c free: 0.857 / WR_factor R_free: 0.206 / WR_factor R_work: 0.17 / SU B: 14.347 / SU ML: 0.221 / Average fsc free: 0.9813 / Average fsc work: 0.9889 / Cross valid method: THROUGHOUT / ESU R Free: 0.115
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2159	3290	5.013 %	RANDOM
R_work	0.1744	62338	-	-
all	0.176	-	-	-
obs	-	65628	88.05 %	-

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: 133.211 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-5.161 Å²	-0 Å²	-0 Å²
2-	-	-5.161 Å²	-0 Å²
3-	-	-	10.322 Å²

Refinement step

Cycle: LAST / Resolution: 3.712→157.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	25280	0	45	0	25325

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	26018
X-RAY DIFFRACTION	r_bond_other_d	0.003	0.015	23424
X-RAY DIFFRACTION	r_angle_refined_deg	1.734	1.648	35371
X-RAY DIFFRACTION	r_angle_other_deg	1.165	1.577	53834
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.779	5	3152
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.336	20.824	1638
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.287	15	4032
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.042	15	261
X-RAY DIFFRACTION	r_chiral_restr	0.077	0.2	3339
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	29822
X-RAY DIFFRACTION	r_gen_planes_other	0.003	0.02	6356
X-RAY DIFFRACTION	r_nbd_refined	0.182	0.2	5505
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.138	0.2	23522
X-RAY DIFFRACTION	r_nbtor_refined	0.15	0.2	11783
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.073	0.2	12800
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.114	0.2	616
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.134	0.2	2
X-RAY DIFFRACTION	r_metal_ion_refined	0.146	0.2	10
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.194	0.2	60
X-RAY DIFFRACTION	r_nbd_other	0.153	0.2	243
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.334	0.2	7
X-RAY DIFFRACTION	r_mcbond_it	14.177	14.003	12635
X-RAY DIFFRACTION	r_mcbond_other	14.177	14.002	12634
X-RAY DIFFRACTION	r_mcangle_it	21.032	20.962	15778
X-RAY DIFFRACTION	r_mcangle_other	21.032	20.963	15779
X-RAY DIFFRACTION	r_scbond_it	13.695	14.481	13383
X-RAY DIFFRACTION	r_scbond_other	13.681	14.478	13380
X-RAY DIFFRACTION	r_scangle_it	20.601	21.51	19575
X-RAY DIFFRACTION	r_scangle_other	20.6	21.508	19574
X-RAY DIFFRACTION	r_lrange_it	25.357	161.687	27905
X-RAY DIFFRACTION	r_lrange_other	25.357	161.689	27906
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.077	0.05	11325
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.076	0.05	11491
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.071	0.05	11350
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.079	0.05	11338
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.074	0.05	11372
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.069	0.05	11470
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.072	0.05	11368
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.07	0.05	11369
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.076	0.05	11402
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.071	0.05	11367
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.081	0.05	11247
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.078	0.05	11320
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.072	0.05	11368
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.073	0.05	11320
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.077	0.05	11288
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.079	0.05	11411
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.08	0.05	11373
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.076	0.05	11438
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.067	0.05	11532
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.074	0.05	11451
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.076	0.05	11425
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.077	0.05	11348
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.07	0.05	11436
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.069	0.05	11440
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.067	0.05	11398
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.07	0.05	11381
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.074	0.05	11352
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.073	0.05	11368
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.073	0.05	11357
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.072	0.05	11381
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.066	0.05	11500
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.068	0.05	11468
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.071	0.05	11410
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.053	0.05	11562
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.063	0.05	11483
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.064	0.05	11474

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	0.07687	0.05009
1	2	B	X-RAY DIFFRACTION	Local ncs	0.07687	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.07609	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.07609	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.0712	0.05009
3	6	D	X-RAY DIFFRACTION	Local ncs	0.0712	0.05009
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07885	0.05009
4	8	E	X-RAY DIFFRACTION	Local ncs	0.07885	0.05009
5	9	A	X-RAY DIFFRACTION	Local ncs	0.07356	0.05009
5	10	F	X-RAY DIFFRACTION	Local ncs	0.07356	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06882	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.06882	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.07173	0.05009
7	14	H	X-RAY DIFFRACTION	Local ncs	0.07173	0.05009
8	15	A	X-RAY DIFFRACTION	Local ncs	0.06986	0.05009
8	16	I	X-RAY DIFFRACTION	Local ncs	0.06986	0.05009
9	17	B	X-RAY DIFFRACTION	Local ncs	0.07616	0.05009
9	18	C	X-RAY DIFFRACTION	Local ncs	0.07616	0.05009
10	19	B	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
10	20	D	X-RAY DIFFRACTION	Local ncs	0.07071	0.05009
11	21	B	X-RAY DIFFRACTION	Local ncs	0.08109	0.05009
11	22	E	X-RAY DIFFRACTION	Local ncs	0.08109	0.05009
12	23	B	X-RAY DIFFRACTION	Local ncs	0.07775	0.05009
12	24	F	X-RAY DIFFRACTION	Local ncs	0.07775	0.05009
13	25	B	X-RAY DIFFRACTION	Local ncs	0.0717	0.05009
13	26	G	X-RAY DIFFRACTION	Local ncs	0.0717	0.05009
14	27	B	X-RAY DIFFRACTION	Local ncs	0.07279	0.05009
14	28	H	X-RAY DIFFRACTION	Local ncs	0.07279	0.05009
15	29	B	X-RAY DIFFRACTION	Local ncs	0.07699	0.05009
15	30	I	X-RAY DIFFRACTION	Local ncs	0.07699	0.05009
16	31	C	X-RAY DIFFRACTION	Local ncs	0.07877	0.05009
16	32	D	X-RAY DIFFRACTION	Local ncs	0.07877	0.05009
17	33	C	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
17	34	E	X-RAY DIFFRACTION	Local ncs	0.07952	0.05009
18	35	C	X-RAY DIFFRACTION	Local ncs	0.0761	0.05009
18	36	F	X-RAY DIFFRACTION	Local ncs	0.0761	0.05009
19	37	C	X-RAY DIFFRACTION	Local ncs	0.06669	0.0501
19	38	G	X-RAY DIFFRACTION	Local ncs	0.06669	0.0501
20	39	C	X-RAY DIFFRACTION	Local ncs	0.07446	0.05009
20	40	H	X-RAY DIFFRACTION	Local ncs	0.07446	0.05009
21	41	C	X-RAY DIFFRACTION	Local ncs	0.07565	0.05009
21	42	I	X-RAY DIFFRACTION	Local ncs	0.07565	0.05009
22	43	D	X-RAY DIFFRACTION	Local ncs	0.07659	0.05009
22	44	E	X-RAY DIFFRACTION	Local ncs	0.07659	0.05009
23	45	D	X-RAY DIFFRACTION	Local ncs	0.07047	0.05009
23	46	F	X-RAY DIFFRACTION	Local ncs	0.07047	0.05009
24	47	D	X-RAY DIFFRACTION	Local ncs	0.06938	0.05009
24	48	G	X-RAY DIFFRACTION	Local ncs	0.06938	0.05009
25	49	D	X-RAY DIFFRACTION	Local ncs	0.06742	0.05009
25	50	H	X-RAY DIFFRACTION	Local ncs	0.06742	0.05009
26	51	D	X-RAY DIFFRACTION	Local ncs	0.0698	0.05009
26	52	I	X-RAY DIFFRACTION	Local ncs	0.0698	0.05009
27	53	E	X-RAY DIFFRACTION	Local ncs	0.07429	0.05009
27	54	F	X-RAY DIFFRACTION	Local ncs	0.07429	0.05009
28	55	E	X-RAY DIFFRACTION	Local ncs	0.07337	0.05009
28	56	G	X-RAY DIFFRACTION	Local ncs	0.07337	0.05009
29	57	E	X-RAY DIFFRACTION	Local ncs	0.07281	0.05009
29	58	H	X-RAY DIFFRACTION	Local ncs	0.07281	0.05009
30	59	E	X-RAY DIFFRACTION	Local ncs	0.07174	0.05009
30	60	I	X-RAY DIFFRACTION	Local ncs	0.07174	0.05009
31	61	F	X-RAY DIFFRACTION	Local ncs	0.06633	0.05009
31	62	G	X-RAY DIFFRACTION	Local ncs	0.06633	0.05009
32	63	F	X-RAY DIFFRACTION	Local ncs	0.06849	0.05009
32	64	H	X-RAY DIFFRACTION	Local ncs	0.06849	0.05009
33	65	F	X-RAY DIFFRACTION	Local ncs	0.07106	0.05009
33	66	I	X-RAY DIFFRACTION	Local ncs	0.07106	0.05009
34	67	G	X-RAY DIFFRACTION	Local ncs	0.05328	0.0501
34	68	H	X-RAY DIFFRACTION	Local ncs	0.05328	0.0501
35	69	G	X-RAY DIFFRACTION	Local ncs	0.06291	0.05009
35	70	I	X-RAY DIFFRACTION	Local ncs	0.06291	0.05009
36	71	H	X-RAY DIFFRACTION	Local ncs	0.06387	0.05009
36	72	I	X-RAY DIFFRACTION	Local ncs	0.06387	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 (%)
3.712-3.809	0.372	52	0.312	1212	X-RAY DIFFRACTION	22.9193
3.809-3.913	0.282	128	0.279	1628	X-RAY DIFFRACTION	32.8347
3.913-4.026	0.312	169	0.243	4075	X-RAY DIFFRACTION	80.5772
4.026-4.15	0.255	255	0.208	4777	X-RAY DIFFRACTION	99.2505
4.15-4.286	0.241	212	0.185	4737	X-RAY DIFFRACTION	100
4.286-4.437	0.209	289	0.159	4449	X-RAY DIFFRACTION	100
4.437-4.604	0.172	203	0.146	4353	X-RAY DIFFRACTION	100
4.604-4.792	0.197	275	0.147	4159	X-RAY DIFFRACTION	100
4.792-5.005	0.193	247	0.146	3986	X-RAY DIFFRACTION	100
5.005-5.249	0.209	220	0.152	3810	X-RAY DIFFRACTION	100
5.249-5.532	0.241	223	0.164	3655	X-RAY DIFFRACTION	100
5.532-5.867	0.237	146	0.194	3504	X-RAY DIFFRACTION	100
5.867-6.272	0.274	116	0.193	3285	X-RAY DIFFRACTION	100
6.272-6.773	0.235	173	0.164	3013	X-RAY DIFFRACTION	100
6.773-7.419	0.172	145	0.155	2797	X-RAY DIFFRACTION	100
7.419-8.292	0.164	128	0.143	2514	X-RAY DIFFRACTION	100
8.292-9.57	0.154	86	0.135	2256	X-RAY DIFFRACTION	100
9.57-11.71	0.176	81	0.144	1887	X-RAY DIFFRACTION	99.8985
11.71-16.516	0.203	104	0.187	1431	X-RAY DIFFRACTION	100
16.516-157.79	0.423	38	0.391	810	X-RAY DIFFRACTION	99.8822

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