PDB-7q14: Crystal Structure of a Class D Carbapenemase_K73ALY Complexed wit...

ID or keywords:

Entry

Database: PDB / ID: 7q14

Title

Crystal Structure of a Class D Carbapenemase_K73ALY Complexed with Imipenem

Components

Beta-lactamase

Keywords

HYDROLASE / OXA / Imipenem / K73ALY

Function / homology

Function and homology information

penicillin binding / antibiotic catabolic process / cell wall organization / beta-lactamase activity / beta-lactamase / response to antibiotic
Similarity search - Function

Biological species

Klebsiella pneumoniae (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.15 Å

Authors

Zhou, Q. / He, Y. / Jin, Y.

Funding support

China, 1items

Citation

Journal: Acs Cent.Sci. / Year: 2023
Title: An Ion-Pair Induced Intermediate Complex Captured in Class D Carbapenemase Reveals Chloride Ion as a Janus Effector Modulating Activity
Authors: Zhou, Q. / Catalan, P. / Bell, H. / Baumann, P. / Cooke, R. / Evans, R. / Yang, J. / Zhang, Z. / Zappala, D. / Zhang, Y. / Blackburn, G.M. / He, Y. / Jin, Y.

History

Deposition	Oct 18, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Nov 16, 2022	Provider: repository / Type: Initial release
Revision 2.0	Nov 15, 2023	Group: Atomic model / Data collection / Refinement description Category: atom_site / chem_comp_atom ...atom_site / chem_comp_atom / chem_comp_bond / struct_ncs_dom_lim Item: _atom_site.auth_atom_id / _atom_site.label_atom_id ..._atom_site.auth_atom_id / _atom_site.label_atom_id / _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
Revision 2.1	Jan 31, 2024	Group: Refinement description / Category: pdbx_initial_refinement_model
Revision 2.2	Mar 6, 2024	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7q14.cif.gz	784.4 KB	Display	PDBx/mmCIF format
PDB format	pdb7q14.ent.gz		Display	PDB format
PDBx/mmJSON format	7q14.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	7q14_validation.pdf.gz	9.1 MB	Display	wwPDB validaton report
Full document	7q14_full_validation.pdf.gz	9.1 MB	Display
Data in XML	7q14_validation.xml.gz	75.5 KB	Display
Data in CIF	7q14_validation.cif.gz	99.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/q1/7q14 ftp://data.pdbj.org/pub/pdb/validation_reports/q1/7q14	HTTPS FTP

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Related structure data

Related structure data	7nrjC 7o5nC 7o5tC 7o9nC 7pehC 7peiC 7pepC 7pfnC 7pgoC 7pseC 7psfC 4s2pS 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	#122 - Feb 2010 Enhanceosome similarity (1) #220 - Apr 2018 Dehalogenases similarity (1)

Deposited unit

AAA: Beta-lactamase

BBB: Beta-lactamase

CCC: Beta-lactamase

DDD: Beta-lactamase

EEE: Beta-lactamase

FFF: Beta-lactamase

GGG: Beta-lactamase

HHH: Beta-lactamase

hetero molecules

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

1

AAA: Beta-lactamase

BBB: Beta-lactamase

hetero molecules

defined by author
Evidence: gel filtration
61.9 kDa, 2 polymers

2

CCC: Beta-lactamase

DDD: Beta-lactamase

hetero molecules

defined by author
61.4 kDa, 2 polymers

3

EEE: Beta-lactamase

FFF: Beta-lactamase

hetero molecules

defined by author
61.3 kDa, 2 polymers

4

GGG: Beta-lactamase

HHH: Beta-lactamase

hetero molecules

defined by author
61.6 kDa, 2 polymers

Unit cell

Length a, b, c (Å)	63.398, 161.934, 107.782
Angle α, β, γ (deg.)	90.000, 90.513, 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	LYS	LYS	PRO	PRO	AAA	A	23 - 265	18 - 260
2	2	1	LYS	LYS	PRO	PRO	BBB	B	23 - 265	18 - 260
3	3	2	LYS	LYS	PRO	PRO	AAA	A	23 - 265	18 - 260
4	4	2	LYS	LYS	PRO	PRO	CCC	C	23 - 265	18 - 260
5	5	3	GLU	GLU	PRO	PRO	AAA	A	24 - 265	19 - 260
6	6	3	GLU	GLU	PRO	PRO	DDD	D	24 - 265	19 - 260
7	7	4	GLU	GLU	PRO	PRO	AAA	A	24 - 265	19 - 260
8	8	4	GLU	GLU	PRO	PRO	EEE	E	24 - 265	19 - 260
9	9	5	GLU	GLU	PRO	PRO	AAA	A	24 - 265	19 - 260
10	10	5	GLU	GLU	PRO	PRO	FFF	F	24 - 265	19 - 260
11	11	6	LYS	LYS	PRO	PRO	AAA	A	23 - 265	18 - 260
12	12	6	LYS	LYS	PRO	PRO	GGG	G	23 - 265	18 - 260
13	13	7	GLU	GLU	PRO	PRO	AAA	A	24 - 265	19 - 260
14	14	7	GLU	GLU	PRO	PRO	HHH	H	24 - 265	19 - 260
15	15	8	LYS	LYS	PRO	PRO	BBB	B	23 - 265	18 - 260
16	16	8	LYS	LYS	PRO	PRO	CCC	C	23 - 265	18 - 260
17	17	9	GLU	GLU	PRO	PRO	BBB	B	24 - 265	19 - 260
18	18	9	GLU	GLU	PRO	PRO	DDD	D	24 - 265	19 - 260
19	19	10	GLU	GLU	PRO	PRO	BBB	B	24 - 265	19 - 260
20	20	10	GLU	GLU	PRO	PRO	EEE	E	24 - 265	19 - 260
21	21	11	GLU	GLU	PRO	PRO	BBB	B	24 - 265	19 - 260
22	22	11	GLU	GLU	PRO	PRO	FFF	F	24 - 265	19 - 260
23	23	12	LYS	LYS	PRO	PRO	BBB	B	23 - 265	18 - 260
24	24	12	LYS	LYS	PRO	PRO	GGG	G	23 - 265	18 - 260
25	25	13	GLU	GLU	PRO	PRO	BBB	B	24 - 265	19 - 260
26	26	13	GLU	GLU	PRO	PRO	HHH	H	24 - 265	19 - 260
27	27	14	GLU	GLU	ILE	ILE	CCC	C	24 - 264	19 - 259
28	28	14	GLU	GLU	ILE	ILE	DDD	D	24 - 264	19 - 259
29	29	15	GLU	GLU	ILE	ILE	CCC	C	24 - 264	19 - 259
30	30	15	GLU	GLU	ILE	ILE	EEE	E	24 - 264	19 - 259
31	31	16	GLU	GLU	ILE	ILE	CCC	C	24 - 264	19 - 259
32	32	16	GLU	GLU	ILE	ILE	FFF	F	24 - 264	19 - 259
33	33	17	LYS	LYS	PRO	PRO	CCC	C	23 - 265	18 - 260
34	34	17	LYS	LYS	PRO	PRO	GGG	G	23 - 265	18 - 260
35	35	18	GLU	GLU	ILE	ILE	CCC	C	24 - 264	19 - 259
36	36	18	GLU	GLU	ILE	ILE	HHH	H	24 - 264	19 - 259
37	37	19	GLU	GLU	PRO	PRO	DDD	D	24 - 265	19 - 260
38	38	19	GLU	GLU	PRO	PRO	EEE	E	24 - 265	19 - 260
39	39	20	GLU	GLU	PRO	PRO	DDD	D	24 - 265	19 - 260
40	40	20	GLU	GLU	PRO	PRO	FFF	F	24 - 265	19 - 260
41	41	21	GLU	GLU	ILE	ILE	DDD	D	24 - 264	19 - 259
42	42	21	GLU	GLU	ILE	ILE	GGG	G	24 - 264	19 - 259
43	43	22	GLU	GLU	PRO	PRO	DDD	D	24 - 265	19 - 260
44	44	22	GLU	GLU	PRO	PRO	HHH	H	24 - 265	19 - 260
45	45	23	GLU	GLU	PRO	PRO	EEE	E	24 - 265	19 - 260
46	46	23	GLU	GLU	PRO	PRO	FFF	F	24 - 265	19 - 260
47	47	24	GLU	GLU	ILE	ILE	EEE	E	24 - 264	19 - 259
48	48	24	GLU	GLU	ILE	ILE	GGG	G	24 - 264	19 - 259
49	49	25	GLU	GLU	PRO	PRO	EEE	E	24 - 265	19 - 260
50	50	25	GLU	GLU	PRO	PRO	HHH	H	24 - 265	19 - 260
51	51	26	GLU	GLU	ILE	ILE	FFF	F	24 - 264	19 - 259
52	52	26	GLU	GLU	ILE	ILE	GGG	G	24 - 264	19 - 259
53	53	27	GLU	GLU	PRO	PRO	FFF	F	24 - 265	19 - 260
54	54	27	GLU	GLU	PRO	PRO	HHH	H	24 - 265	19 - 260
55	55	28	GLU	GLU	ILE	ILE	GGG	G	24 - 264	19 - 259
56	56	28	GLU	GLU	ILE	ILE	HHH	H	24 - 264	19 - 259

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	Beta-lactamase Mass: 30252.156 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Klebsiella pneumoniae (bacteria) / Gene: blaOXA / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A482LRD5, beta-lactamase
#2: Chemical	ChemComp-ID1 / Imipenem Mass: 301.362 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₂H₁₉N₃O₄S / Feature type: SUBJECT OF INVESTIGATION / Comment: antibiotic*YM
#3: Chemical	ChemComp-1BO / 1-BUTANOL / BUTAN-1-OL Mass: 74.122 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₄H₁₀O
#4: Chemical	ChemComp-BR / BROMIDE ION Mass: 79.904 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Br / Feature type: SUBJECT OF INVESTIGATION
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 516 / 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: 2.29 Å³/Da / Density % sol: 46.19 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.1M HEPES pH 7.5, 11.6% PEG8000, 8% 1-BuOH, mixed with the 10 mg/mL protein stock at 1:1 ratio.

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.976269 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 16, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.976269 Å / Relative weight: 1
Reflection	Resolution: 2.15→80.97 Å / Num. obs: 117282 / % possible obs: 99.6 % / Redundancy: 6.7 % / CC_1/2: 0.991 / Net I/σ(I): 7.3
Reflection shell	Resolution: 2.15→2.19 Å / Mean I/σ(I) obs: 1.1 / Num. unique obs: 5798 / CC_1/2: 0.585

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
DIALS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 4S2P

4s2p

Resolution: 2.15→80.97 Å / Cor.coef. F_o:F_c: 0.949 / Cor.coef. F_o:F_c free: 0.926 / SU B: 9.291 / SU ML: 0.214 / Cross valid method: FREE R-VALUE / ESU R: 0.28 / ESU R Free: 0.211
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2498	5895	5.032 %
R_work	0.2098	111247	-
all	0.212	-	-
obs	-	117142	99.489 %

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: 42.613 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.92 Å²	-0 Å²	0.293 Å²
2-	-	4.44 Å²	0 Å²
3-	-	-	-2.524 Å²

Refinement step

Cycle: LAST / Resolution: 2.15→80.97 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15784	0	232	516	16532

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.008	0.013	16456
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.018	15430
X-RAY DIFFRACTION	r_angle_refined_deg	1.464	1.641	22237
X-RAY DIFFRACTION	r_angle_other_deg	1.28	1.585	35398
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.603	5	1919
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	34.154	22.322	969
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.661	15	2825
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.578	15	96
X-RAY DIFFRACTION	r_chiral_restr	0.069	0.2	2079
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	19987
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	4121
X-RAY DIFFRACTION	r_nbd_refined	0.213	0.2	3321
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.174	0.2	14426
X-RAY DIFFRACTION	r_nbtor_refined	0.166	0.2	7852
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.075	0.2	7722
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.148	0.2	525
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.075	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.255	0.2	21
X-RAY DIFFRACTION	r_nbd_other	0.266	0.2	129
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.188	0.2	16
X-RAY DIFFRACTION	r_mcbond_it	4.174	4.389	7700
X-RAY DIFFRACTION	r_mcbond_other	4.173	4.389	7699
X-RAY DIFFRACTION	r_mcangle_it	6.104	6.572	9611
X-RAY DIFFRACTION	r_mcangle_other	6.104	6.572	9612
X-RAY DIFFRACTION	r_scbond_it	4.062	4.7	8756
X-RAY DIFFRACTION	r_scbond_other	4.062	4.7	8757
X-RAY DIFFRACTION	r_scangle_it	6.19	6.928	12626
X-RAY DIFFRACTION	r_scangle_other	6.19	6.928	12627
X-RAY DIFFRACTION	r_lrange_it	8.427	49.692	18710
X-RAY DIFFRACTION	r_lrange_other	8.43	49.689	18635
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.051	0.05	8160
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.067	0.05	8035
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.063	0.05	8015
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.069	0.05	8018
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.057	0.05	8042
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.068	0.05	8023
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.059	0.05	8032
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.061	0.05	8036
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.051	0.05	8052
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.057	0.05	8035
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.056	0.05	8030
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.059	0.05	8059
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.052	0.05	8026
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.049	0.05	8379
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.045	0.05	8398
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.051	0.05	8368
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.056	0.05	8400
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.053	0.05	8366
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.055	0.05	8396
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.048	0.05	8434
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.055	0.05	8354
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.041	0.05	8417
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.061	0.05	8412
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.045	0.05	8459
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.053	0.05	8451
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.057	0.05	8340
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.05	0.05	8410
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.052	0.05	8375

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	0.05053	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.05053	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.0674	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.0674	0.0501
3	5	AAA	X-RAY DIFFRACTION	Local ncs	0.06347	0.0501
3	6	DDD	X-RAY DIFFRACTION	Local ncs	0.06347	0.0501
4	7	AAA	X-RAY DIFFRACTION	Local ncs	0.06892	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.06892	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.05696	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.05696	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.06832	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.06832	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.05879	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.05879	0.0501
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.06127	0.0501
8	16	CCC	X-RAY DIFFRACTION	Local ncs	0.06127	0.0501
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.05078	0.0501
9	18	DDD	X-RAY DIFFRACTION	Local ncs	0.05078	0.0501
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.05725	0.0501
10	20	EEE	X-RAY DIFFRACTION	Local ncs	0.05725	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.05634	0.0501
11	22	FFF	X-RAY DIFFRACTION	Local ncs	0.05634	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.05928	0.0501
12	24	GGG	X-RAY DIFFRACTION	Local ncs	0.05928	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.05207	0.0501
13	26	HHH	X-RAY DIFFRACTION	Local ncs	0.05207	0.0501
14	27	CCC	X-RAY DIFFRACTION	Local ncs	0.04887	0.0501
14	28	DDD	X-RAY DIFFRACTION	Local ncs	0.04887	0.0501
15	29	CCC	X-RAY DIFFRACTION	Local ncs	0.04463	0.0501
15	30	EEE	X-RAY DIFFRACTION	Local ncs	0.04463	0.0501
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.05072	0.0501
16	32	FFF	X-RAY DIFFRACTION	Local ncs	0.05072	0.0501
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.05553	0.0501
17	34	GGG	X-RAY DIFFRACTION	Local ncs	0.05553	0.0501
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.05306	0.0501
18	36	HHH	X-RAY DIFFRACTION	Local ncs	0.05306	0.0501
19	37	DDD	X-RAY DIFFRACTION	Local ncs	0.05457	0.0501
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.05457	0.0501
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.04825	0.05011
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.04825	0.05011
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.05462	0.0501
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.05462	0.0501
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.04129	0.0501
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.04129	0.0501
23	45	EEE	X-RAY DIFFRACTION	Local ncs	0.06063	0.0501
23	46	FFF	X-RAY DIFFRACTION	Local ncs	0.06063	0.0501
24	47	EEE	X-RAY DIFFRACTION	Local ncs	0.04464	0.0501
24	48	GGG	X-RAY DIFFRACTION	Local ncs	0.04464	0.0501
25	49	EEE	X-RAY DIFFRACTION	Local ncs	0.05316	0.0501
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.05316	0.0501
26	51	FFF	X-RAY DIFFRACTION	Local ncs	0.05672	0.0501
26	52	GGG	X-RAY DIFFRACTION	Local ncs	0.05672	0.0501
27	53	FFF	X-RAY DIFFRACTION	Local ncs	0.04977	0.0501
27	54	HHH	X-RAY DIFFRACTION	Local ncs	0.04977	0.0501
28	55	GGG	X-RAY DIFFRACTION	Local ncs	0.05243	0.0501
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.05243	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 (%)
2.15-2.206	0.366	435	0.352	8158	X-RAY DIFFRACTION	98.8838
2.206-2.266	0.325	398	0.332	8010	X-RAY DIFFRACTION	99.0575
2.266-2.332	0.334	439	0.315	7693	X-RAY DIFFRACTION	99.0379
2.332-2.404	0.326	402	0.311	7526	X-RAY DIFFRACTION	99.1496
2.404-2.483	0.282	408	0.285	7254	X-RAY DIFFRACTION	99.313
2.483-2.57	0.311	429	0.258	7060	X-RAY DIFFRACTION	99.2578
2.57-2.667	0.284	376	0.244	6813	X-RAY DIFFRACTION	99.323
2.667-2.776	0.292	366	0.225	6599	X-RAY DIFFRACTION	99.5284
2.776-2.899	0.274	288	0.215	6367	X-RAY DIFFRACTION	99.5959
2.899-3.04	0.264	297	0.216	6067	X-RAY DIFFRACTION	99.7649
3.04-3.205	0.267	296	0.21	5778	X-RAY DIFFRACTION	99.7537
3.205-3.399	0.255	317	0.195	5404	X-RAY DIFFRACTION	99.8255
3.399-3.634	0.21	270	0.189	5132	X-RAY DIFFRACTION	99.9075
3.634-3.925	0.238	262	0.172	4783	X-RAY DIFFRACTION	99.8812
3.925-4.299	0.186	214	0.152	4429	X-RAY DIFFRACTION	99.9785
4.299-4.806	0.166	209	0.132	3993	X-RAY DIFFRACTION	100
4.806-5.549	0.176	162	0.138	3545	X-RAY DIFFRACTION	99.9191
5.549-6.794	0.199	150	0.169	2994	X-RAY DIFFRACTION	100
6.794-9.599	0.229	122	0.188	2330	X-RAY DIFFRACTION	99.9592

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