PDB-8bgb: Structure of the citrate-bound extracytoplasmic PAS domain of his...

ID or keywords:

Entry

Database: PDB / ID: 8bgb

Title

Structure of the citrate-bound extracytoplasmic PAS domain of histidine kinase CitA from Geobacillus thermodenitrificans

Components

Histidine kinase

Keywords

SIGNALING PROTEIN /

PAS domain / extracytoplasmic / citrate-bound / sensor histidine kinase

Function / homology

Function and homology information

histidine kinase / phosphorelay sensor kinase activity / membrane => GO:0016020 /

ATP binding /

plasma membrane
Similarity search - Function

Biological species

Geobacillus thermodenitrificans (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.7 Å

Authors

Becker, S.

Funding support

Germany, 1items

Citation

Journal: To Be Published
Title: Structure of the citrate-bound extracytoplasmic PAS domain of histidine kinase CitA from Geobacillus thermodenitrificans
Authors: Becker, S.

History

Deposition	Oct 27, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 8, 2023	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	8bgb.cif.gz	225.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8bgb.ent.gz		Display	PDB format
PDBx/mmJSON format	8bgb.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/bg/8bgb ftp://data.pdbj.org/pub/pdb/validation_reports/bg/8bgb	HTTPS FTP

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Related structure data

Related structure data	2j80S S: Starting model for refinement
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	#190 - Oct 2015 Two-component Systems similarity (10) #183 - Mar 2015 Phototropin similarity (5) #207 - Mar 2017 Photoactive Yellow Protein similarity (1) #129 - Sep 2010 Isocitrate Dehydrogenase similarity (1) #154 - Oct 2012 Citric Acid Cycle similarity (1) #191 - Nov 2015 Glutamate-gated Chloride Receptors similarity (1) #215 - Nov 2017 Aspartate Transcarbamoylase similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #89 - May 2007 Aconitase and Iron Regulatory Protein 1 similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#190 - Oct 2015
Two-component Systems
similarity (10)
#183 - Mar 2015
Phototropin
similarity (5)
#207 - Mar 2017
Photoactive Yellow Protein
similarity (1)
#129 - Sep 2010
Isocitrate Dehydrogenase
similarity (1)
#154 - Oct 2012
Citric Acid Cycle
similarity (1)
#191 - Nov 2015
Glutamate-gated Chloride Receptors
similarity (1)
#215 - Nov 2017
Aspartate Transcarbamoylase
similarity (1)
#258 - Jun 2021
Glucocorticoid Receptor and Dexamethasone
similarity (1)
#89 - May 2007
Aconitase and Iron Regulatory Protein 1
similarity (1)

Deposited unit

AAA: Histidine kinase

BBB: Histidine kinase

CCC: Histidine kinase

DDD: Histidine kinase

EEE: Histidine kinase

FFF: Histidine kinase

GGG: Histidine kinase

HHH: Histidine kinase

hetero molecules

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

1

AAA: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

2

BBB: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

3

CCC: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

4

DDD: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

5

EEE: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

6

FFF: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

7

GGG: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

8

HHH: Histidine kinase

hetero molecules

defined by author
14.3 kDa, 1 polymers

Unit cell

Length a, b, c (Å)	64.209, 101.140, 77.877
Angle α, β, γ (deg.)	90.000, 105.626, 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	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	SER	SER	ARG	ARG	AAA	A	32 - 160	2 - 130
2	1	1	SER	SER	ARG	ARG	BBB	B	32 - 160	2 - 130
3	2	2	SER	SER	GLN	GLN	AAA	A	32 - 159	2 - 129
4	2	2	SER	SER	GLN	GLN	CCC	C	32 - 159	2 - 129
5	3	3	SER	SER	ASP	ASP	AAA	A	32 - 157	2 - 127
6	3	3	SER	SER	ASP	ASP	DDD	D	32 - 157	2 - 127
7	4	4	SER	SER	THR	THR	AAA	A	32 - 161	2 - 131
8	4	4	SER	SER	THR	THR	EEE	E	32 - 161	2 - 131
9	5	5	SER	SER	ASP	ASP	AAA	A	32 - 157	2 - 127
10	5	5	SER	SER	ASP	ASP	FFF	F	32 - 157	2 - 127
11	6	6	THR	THR	GLN	GLN	AAA	A	33 - 159	3 - 129
12	6	6	THR	THR	GLN	GLN	GGG	G	33 - 159	3 - 129
13	7	7	SER	SER	ILE	ILE	AAA	A	32 - 158	2 - 128
14	7	7	SER	SER	ILE	ILE	HHH	H	32 - 158	2 - 128
15	8	8	SER	SER	ARG	ARG	BBB	B	32 - 160	2 - 130
16	8	8	SER	SER	ARG	ARG	CCC	C	32 - 160	2 - 130
17	9	9	SER	SER	ILE	ILE	BBB	B	32 - 158	2 - 128
18	9	9	SER	SER	ILE	ILE	DDD	D	32 - 158	2 - 128
19	10	10	SER	SER	ARG	ARG	BBB	B	32 - 160	2 - 130
20	10	10	SER	SER	ARG	ARG	EEE	E	32 - 160	2 - 130
21	11	11	SER	SER	ILE	ILE	BBB	B	32 - 158	2 - 128
22	11	11	SER	SER	ILE	ILE	FFF	F	32 - 158	2 - 128
23	12	12	THR	THR	ARG	ARG	BBB	B	33 - 160	3 - 130
24	12	12	THR	THR	ARG	ARG	GGG	G	33 - 160	3 - 130
25	13	13	SER	SER	GLN	GLN	BBB	B	32 - 159	2 - 129
26	13	13	SER	SER	GLN	GLN	HHH	H	32 - 159	2 - 129
27	14	14	SER	SER	ASP	ASP	CCC	C	32 - 157	2 - 127
28	14	14	SER	SER	ASP	ASP	DDD	D	32 - 157	2 - 127
29	15	15	SER	SER	GLN	GLN	CCC	C	32 - 159	2 - 129
30	15	15	SER	SER	GLN	GLN	EEE	E	32 - 159	2 - 129
31	16	16	SER	SER	ASP	ASP	CCC	C	32 - 157	2 - 127
32	16	16	SER	SER	ASP	ASP	FFF	F	32 - 157	2 - 127
33	17	17	THR	THR	GLN	GLN	CCC	C	33 - 159	3 - 129
34	17	17	THR	THR	GLN	GLN	GGG	G	33 - 159	3 - 129
35	18	18	SER	SER	ILE	ILE	CCC	C	32 - 158	2 - 128
36	18	18	SER	SER	ILE	ILE	HHH	H	32 - 158	2 - 128
37	19	19	SER	SER	ASP	ASP	DDD	D	32 - 157	2 - 127
38	19	19	SER	SER	ASP	ASP	EEE	E	32 - 157	2 - 127
39	20	20	SER	SER	ILE	ILE	DDD	D	32 - 158	2 - 128
40	20	20	SER	SER	ILE	ILE	FFF	F	32 - 158	2 - 128
41	21	21	THR	THR	ASP	ASP	DDD	D	33 - 157	3 - 127
42	21	21	THR	THR	ASP	ASP	GGG	G	33 - 157	3 - 127
43	22	22	SER	SER	ASP	ASP	DDD	D	32 - 157	2 - 127
44	22	22	SER	SER	ASP	ASP	HHH	H	32 - 157	2 - 127
45	23	23	SER	SER	ASP	ASP	EEE	E	32 - 157	2 - 127
46	23	23	SER	SER	ASP	ASP	FFF	F	32 - 157	2 - 127
47	24	24	THR	THR	GLN	GLN	EEE	E	33 - 159	3 - 129
48	24	24	THR	THR	GLN	GLN	GGG	G	33 - 159	3 - 129
49	25	25	SER	SER	ILE	ILE	EEE	E	32 - 158	2 - 128
50	25	25	SER	SER	ILE	ILE	HHH	H	32 - 158	2 - 128
51	26	26	THR	THR	ASP	ASP	FFF	F	33 - 157	3 - 127
52	26	26	THR	THR	ASP	ASP	GGG	G	33 - 157	3 - 127
53	27	27	SER	SER	ASP	ASP	FFF	F	32 - 157	2 - 127
54	27	27	SER	SER	ASP	ASP	HHH	H	32 - 157	2 - 127
55	28	28	THR	THR	ILE	ILE	GGG	G	33 - 158	3 - 128
56	28	28	THR	THR	ILE	ILE	HHH	H	33 - 158	3 - 128

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	Histidine kinase / Mass: 14126.153 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Geobacillus thermodenitrificans (bacteria) Strain: NG80-2 / Gene: GTNG_1840 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A4IPE6, histidine kinase
#2: Chemical	ChemComp-FLC / CITRATE ANION / Citric acid Mass: 189.100 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₆H₅O₇
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Na
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 726 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.18 Å³/Da / Density % sol: 43.52 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 9 / Details: 1 M tri-sodium citrate, pH 9.0, 0.1 M imidazole

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 17, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 1.7→48.79 Å / Num. obs: 105114 / % possible obs: 98.9 % / Redundancy: 6.85 % / R_rim(I) all: 0.0486 / Net I/σ(I): 16.47
Reflection shell	Resolution: 1.7→1.73 Å / Num. unique obs: 3571 / R_rim(I) all: 0.295

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
SADABS		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 2J80

2j80

Resolution: 1.7→48.79 Å / Cor.coef. F_o:F_c: 0.97 / Cor.coef. F_o:F_c free: 0.959 / WR_factor R_free: 0.203 / WR_factor R_work: 0.17 / Average fsc free: 0.9329 / Average fsc work: 0.942 / Cross valid method: FREE R-VALUE / ESU R: 0.106 / ESU R Free: 0.1
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.1958	5202	4.956 %
R_work	0.1666	99771	-
all	0.168	-	-
obs	-	104973	99.866 %

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: 24.204 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.333 Å²	-0 Å²	-0.513 Å²
2-	-	0.145 Å²	0 Å²
3-	-	-	-0.165 Å²

Refinement step

Cycle: LAST / Resolution: 1.7→48.79 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7635	0	105	726	8466

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.013	8075
X-RAY DIFFRACTION	r_bond_other_d	0.035	0.015	7913
X-RAY DIFFRACTION	r_angle_refined_deg	1.65	1.639	10923
X-RAY DIFFRACTION	r_angle_other_deg	2.343	1.577	18162
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.252	5	1068
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	26.375	20.762	407
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.369	15	1416
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.944	15	80
X-RAY DIFFRACTION	r_chiral_restr	0.085	0.2	1084
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	9354
X-RAY DIFFRACTION	r_gen_planes_other	0.021	0.02	1838
X-RAY DIFFRACTION	r_nbd_refined	0.216	0.2	1521
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.215	0.2	7406
X-RAY DIFFRACTION	r_nbtor_refined	0.158	0.2	4045
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.067	0.2	3958
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.198	0.2	569
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.129	0.2	8
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.2	0.2	51
X-RAY DIFFRACTION	r_nbd_other	0.248	0.2	219
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.22	0.2	64
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.013	0.2	1
X-RAY DIFFRACTION	r_mcbond_it	2.15	2.282	4227
X-RAY DIFFRACTION	r_mcbond_other	2.151	2.281	4226
X-RAY DIFFRACTION	r_mcangle_it	2.891	3.409	5312
X-RAY DIFFRACTION	r_mcangle_other	2.89	3.41	5313
X-RAY DIFFRACTION	r_scbond_it	3.453	2.716	3848
X-RAY DIFFRACTION	r_scbond_other	3.454	2.716	3847
X-RAY DIFFRACTION	r_scangle_it	5.174	3.903	5611
X-RAY DIFFRACTION	r_scangle_other	5.173	3.903	5612
X-RAY DIFFRACTION	r_lrange_it	6.373	28.779	8885
X-RAY DIFFRACTION	r_lrange_other	6.373	28.779	8886
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.092	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.109	0.05	3840
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.113	0.05	3781
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.084	0.05	4006
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.102	0.05	3787
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.078	0.05	3952
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.097	0.05	3829
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.111	0.05	3699
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.104	0.05	3669
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.071	0.05	3800
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.098	0.05	3678
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.082	0.05	3791
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.098	0.05	3707
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.075	0.05	4034
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.1	0.05	3953
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.069	0.05	4037
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.096	0.05	3947
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.066	0.05	4089
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.097	0.05	3784
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.08	0.05	3880
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.105	0.05	3754
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.069	0.05	3915
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.086	0.05	3736
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.069	0.05	3848
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.084	0.05	3787
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.095	0.05	3778
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.051	0.05	3930
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.095	0.05	3889

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	AAA	X-RAY DIFFRACTION	Local ncs	0.09191	0.05009
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.09191	0.05009
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.10913	0.05009
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.10913	0.05009
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.1133	0.05009
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.1133	0.05009
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.08382	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.08382	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.10202	0.05009
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.10202	0.05009
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.07756	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.07756	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.09698	0.05008
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.09698	0.05008
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.11051	0.05009
8	16	CCC	X-RAY DIFFRACTION	Local ncs	0.11051	0.05009
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.10357	0.05009
9	18	DDD	X-RAY DIFFRACTION	Local ncs	0.10357	0.05009
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.07138	0.0501
10	20	EEE	X-RAY DIFFRACTION	Local ncs	0.07138	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.09806	0.05009
11	22	FFF	X-RAY DIFFRACTION	Local ncs	0.09806	0.05009
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.0822	0.0501
12	24	GGG	X-RAY DIFFRACTION	Local ncs	0.0822	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.0983	0.05009
13	26	HHH	X-RAY DIFFRACTION	Local ncs	0.0983	0.05009
14	27	CCC	X-RAY DIFFRACTION	Local ncs	0.07453	0.05009
14	28	DDD	X-RAY DIFFRACTION	Local ncs	0.07453	0.05009
15	29	CCC	X-RAY DIFFRACTION	Local ncs	0.09984	0.05009
15	30	EEE	X-RAY DIFFRACTION	Local ncs	0.09984	0.05009
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.06941	0.05009
16	32	FFF	X-RAY DIFFRACTION	Local ncs	0.06941	0.05009
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.09612	0.05009
17	34	GGG	X-RAY DIFFRACTION	Local ncs	0.09612	0.05009
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.0661	0.05009
18	36	HHH	X-RAY DIFFRACTION	Local ncs	0.0661	0.05009
19	37	DDD	X-RAY DIFFRACTION	Local ncs	0.09723	0.05009
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.09723	0.05009
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.07963	0.05009
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.07963	0.05009
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.10451	0.05009
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.10451	0.05009
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.06877	0.05009
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.06877	0.05009
23	45	EEE	X-RAY DIFFRACTION	Local ncs	0.0857	0.05009
23	46	FFF	X-RAY DIFFRACTION	Local ncs	0.0857	0.05009
24	47	EEE	X-RAY DIFFRACTION	Local ncs	0.06867	0.0501
24	48	GGG	X-RAY DIFFRACTION	Local ncs	0.06867	0.0501
25	49	EEE	X-RAY DIFFRACTION	Local ncs	0.08424	0.05009
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.08424	0.05009
26	51	FFF	X-RAY DIFFRACTION	Local ncs	0.09474	0.05009
26	52	GGG	X-RAY DIFFRACTION	Local ncs	0.09474	0.05009
27	53	FFF	X-RAY DIFFRACTION	Local ncs	0.05095	0.05009
27	54	HHH	X-RAY DIFFRACTION	Local ncs	0.05095	0.05009
28	55	GGG	X-RAY DIFFRACTION	Local ncs	0.09526	0.05009
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.09526	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 (%)
1.7-1.744	0.307	382	0.257	7332	X-RAY DIFFRACTION	99.4841
1.744-1.792	0.251	362	0.242	7142	X-RAY DIFFRACTION	99.8005
1.792-1.844	0.294	328	0.214	7039	X-RAY DIFFRACTION	99.7292
1.844-1.901	0.236	350	0.204	6791	X-RAY DIFFRACTION	99.8881
1.901-1.963	0.237	355	0.188	6509	X-RAY DIFFRACTION	99.8981
1.963-2.032	0.215	337	0.182	6333	X-RAY DIFFRACTION	99.985
2.032-2.108	0.208	363	0.177	6101	X-RAY DIFFRACTION	99.7377
2.108-2.194	0.206	310	0.167	5879	X-RAY DIFFRACTION	99.71
2.194-2.292	0.177	303	0.166	5705	X-RAY DIFFRACTION	99.9667
2.292-2.404	0.213	291	0.165	5383	X-RAY DIFFRACTION	100
2.404-2.533	0.205	280	0.16	5163	X-RAY DIFFRACTION	99.9816
2.533-2.687	0.2	252	0.163	4876	X-RAY DIFFRACTION	99.9805
2.687-2.872	0.193	243	0.155	4598	X-RAY DIFFRACTION	100
2.872-3.102	0.177	204	0.153	4292	X-RAY DIFFRACTION	99.9778
3.102-3.397	0.183	183	0.159	3973	X-RAY DIFFRACTION	100
3.397-3.797	0.166	196	0.151	3566	X-RAY DIFFRACTION	100
3.797-4.383	0.163	159	0.135	3141	X-RAY DIFFRACTION	99.9092
4.383-5.363	0.172	143	0.148	2683	X-RAY DIFFRACTION	100
5.363-7.566	0.213	104	0.193	2085	X-RAY DIFFRACTION	100

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