PDB-7zb2: apo macrocyclase OphP

ID or keywords:

Entry

Database: PDB / ID: 7zb2

Title

apo macrocyclase OphP

Components

OphP S580A

Keywords

HYDROLASE / macrocyclase for omphalotin A biosynthesis

Function / homology

THREONINE

Function and homology information

Biological species

Omphalotus olearius (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.94 Å

Authors

Song, H. / Naismith, J.H.

Funding support

United Kingdom, 1items

Citation

Journal: Biorxiv / Year: 2022
Title: Molecular basis for the enzymatic macrocyclization of multiply backbone N-methylated peptides
Authors: Matabaro, E. / Song, H. / Gherlone, F. / Sonderegger, L. / Giltrap, A. / Liver, S. / Gossert, A. / Kunzler, M. / Naismith, J.H.

History

Deposition	Mar 23, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 6, 2022	Provider: repository / Type: Initial release
Revision 1.1	Jan 25, 2023	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
Revision 1.2	Feb 7, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_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

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7zb2.cif.gz	2 MB	Display	PDBx/mmCIF format
PDB format	pdb7zb2.ent.gz		Display	PDB format
PDBx/mmJSON format	7zb2.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/zb/7zb2 ftp://data.pdbj.org/pub/pdb/validation_reports/zb/7zb2	HTTPS FTP

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Related structure data

Related structure data	7zazC 7zb0C 7zb1C 5n4cS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

AAA: OphP S580A

BBB: OphP S580A

CCC: OphP S580A

DDD: OphP S580A

EEE: OphP S580A

FFF: OphP S580A

GGG: OphP S580A

HHH: OphP S580A

hetero molecules

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

1

AAA: OphP S580A

hetero molecules

defined by author
Evidence: gel filtration
84.5 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

BBB: OphP S580A

hetero molecules

defined by author
84.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

CCC: OphP S580A

hetero molecules

defined by author
84.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

DDD: OphP S580A

hetero molecules

defined by author
84.6 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

EEE: OphP S580A

hetero molecules

defined by author
84.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

FFF: OphP S580A

hetero molecules

defined by author
84.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

7

GGG: OphP S580A

hetero molecules

defined by author
84.7 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

8

HHH: OphP S580A

hetero molecules

defined by author
84.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	69.860, 113.430, 186.320
Angle α, β, γ (deg.)	83.970, 82.090, 76.930
Int Tables number	1
Space group name H-M	P1

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	GLN	GLN	AAA	A	2 - 730	2 - 730
2	2	1	SER	SER	GLN	GLN	BBB	B	2 - 730	2 - 730
3	3	2	PHE	PHE	GLN	GLN	AAA	A	3 - 730	3 - 730
4	4	2	PHE	PHE	GLN	GLN	CCC	C	3 - 730	3 - 730
5	5	3	PRO	PRO	GLN	GLN	AAA	A	4 - 730	4 - 730
6	6	3	PRO	PRO	GLN	GLN	DDD	D	4 - 730	4 - 730
7	7	4	SER	SER	GLN	GLN	AAA	A	2 - 730	2 - 730
8	8	4	SER	SER	GLN	GLN	EEE	E	2 - 730	2 - 730
9	9	5	PHE	PHE	GLN	GLN	AAA	A	3 - 730	3 - 730
10	10	5	PHE	PHE	GLN	GLN	FFF	F	3 - 730	3 - 730
11	11	6	PRO	PRO	GLN	GLN	AAA	A	4 - 730	4 - 730
12	12	6	PRO	PRO	GLN	GLN	GGG	G	4 - 730	4 - 730
13	13	7	PRO	PRO	GLN	GLN	AAA	A	4 - 730	4 - 730
14	14	7	PRO	PRO	GLN	GLN	HHH	H	4 - 730	4 - 730
15	15	8	PHE	PHE	GLN	GLN	BBB	B	3 - 730	3 - 730
16	16	8	PHE	PHE	GLN	GLN	CCC	C	3 - 730	3 - 730
17	17	9	PRO	PRO	MET	MET	BBB	B	4 - 729	4 - 729
18	18	9	PRO	PRO	MET	MET	DDD	D	4 - 729	4 - 729
19	19	10	SER	SER	GLN	GLN	BBB	B	2 - 730	2 - 730
20	20	10	SER	SER	GLN	GLN	EEE	E	2 - 730	2 - 730
21	21	11	PHE	PHE	GLN	GLN	BBB	B	3 - 730	3 - 730
22	22	11	PHE	PHE	GLN	GLN	FFF	F	3 - 730	3 - 730
23	23	12	PRO	PRO	GLN	GLN	BBB	B	4 - 730	4 - 730
24	24	12	PRO	PRO	GLN	GLN	GGG	G	4 - 730	4 - 730
25	25	13	PRO	PRO	GLN	GLN	BBB	B	4 - 730	4 - 730
26	26	13	PRO	PRO	GLN	GLN	HHH	H	4 - 730	4 - 730
27	27	14	PRO	PRO	MET	MET	CCC	C	4 - 729	4 - 729
28	28	14	PRO	PRO	MET	MET	DDD	D	4 - 729	4 - 729
29	29	15	PHE	PHE	MET	MET	CCC	C	3 - 729	3 - 729
30	30	15	PHE	PHE	MET	MET	EEE	E	3 - 729	3 - 729
31	31	16	PHE	PHE	GLN	GLN	CCC	C	3 - 730	3 - 730
32	32	16	PHE	PHE	GLN	GLN	FFF	F	3 - 730	3 - 730
33	33	17	PRO	PRO	THR	THR	CCC	C	4 - 731	4 - 731
34	34	17	PRO	PRO	THR	THR	GGG	G	4 - 731	4 - 731
35	35	18	PRO	PRO	THR	THR	CCC	C	4 - 731	4 - 731
36	36	18	PRO	PRO	THR	THR	HHH	H	4 - 731	4 - 731
37	37	19	PRO	PRO	GLN	GLN	DDD	D	4 - 730	4 - 730
38	38	19	PRO	PRO	GLN	GLN	EEE	E	4 - 730	4 - 730
39	39	20	PRO	PRO	GLN	GLN	DDD	D	4 - 730	4 - 730
40	40	20	PRO	PRO	GLN	GLN	FFF	F	4 - 730	4 - 730
41	41	21	PRO	PRO	GLN	GLN	DDD	D	4 - 730	4 - 730
42	42	21	PRO	PRO	GLN	GLN	GGG	G	4 - 730	4 - 730
43	43	22	PRO	PRO	GLN	GLN	DDD	D	4 - 730	4 - 730
44	44	22	PRO	PRO	GLN	GLN	HHH	H	4 - 730	4 - 730
45	45	23	PHE	PHE	GLN	GLN	EEE	E	3 - 730	3 - 730
46	46	23	PHE	PHE	GLN	GLN	FFF	F	3 - 730	3 - 730
47	47	24	PRO	PRO	GLN	GLN	EEE	E	4 - 730	4 - 730
48	48	24	PRO	PRO	GLN	GLN	GGG	G	4 - 730	4 - 730
49	49	25	PRO	PRO	GLN	GLN	EEE	E	4 - 730	4 - 730
50	50	25	PRO	PRO	GLN	GLN	HHH	H	4 - 730	4 - 730
51	51	26	PRO	PRO	GLN	GLN	FFF	F	4 - 730	4 - 730
52	52	26	PRO	PRO	GLN	GLN	GGG	G	4 - 730	4 - 730
53	53	27	PRO	PRO	GLN	GLN	FFF	F	4 - 730	4 - 730
54	54	27	PRO	PRO	GLN	GLN	HHH	H	4 - 730	4 - 730
55	55	28	PRO	PRO	THR	THR	GGG	G	4 - 731	4 - 731
56	56	28	PRO	PRO	THR	THR	HHH	H	4 - 731	4 - 731

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

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Protein , 1 types, 8 molecules AAABBBCCCDDDEEEFFFGGGHHH

#1: Protein	OphP S580A Mass: 84445.562 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Omphalotus olearius (fungus) / Production host: Komagataella pastoris (fungus) / Strain (production host): GS115

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Non-polymers , 8 types, 926 molecules

#2: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Na
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃ / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-MG / MAGNESIUM ION Mass: 24.305 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Mg
#5: Chemical	ChemComp-THR / THREONINE Type: L-peptide linking / Mass: 119.119 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₉NO₃
#6: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₆O₂
#7: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#8: Chemical	ChemComp-B3P / 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL Mass: 282.334 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₁H₂₆N₂O₆ / Comment: pH buffer*YM
#9: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 898 / Source method: isolated from a natural source / Formula: H₂O

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Details

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: 2.1 Å³/Da / Density % sol: 41.5 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.2 M sodium acetate, 0.1 M Bis-Tris propane (pH 6.0-6.5) and 28% PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Jan 27, 2020
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9795 Å / Relative weight: 1
Reflection	Resolution: 1.94→66.083 Å / Num. obs: 397483 / % possible obs: 97.6 % / Redundancy: 2.5 % / CC_1/2: 1 / R_merge(I) obs: 0.075 / R_rim(I) all: 0.095 / Net I/σ(I): 7.3
Reflection shell	Resolution: 1.94→1.97 Å / Redundancy: 2.4 % / R_merge(I) obs: 0.938 / Mean I/σ(I) obs: 0.9 / Num. unique obs: 29123 / CC_1/2: 0.352 / R_rim(I) all: 1.195 / % possible all: 96.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
xia2		data reduction
xia2		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5N4C

5n4c

Resolution: 1.94→66.083 Å / Cor.coef. F_o:F_c: 0.959 / Cor.coef. F_o:F_c free: 0.944 / SU B: 13.98 / SU ML: 0.176 / Cross valid method: FREE R-VALUE / ESU R: 0.211 / ESU R Free: 0.17
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.241	19701	4.957 %
R_work	0.2125	377720	-
all	0.214	-	-
obs	-	397421	97.564 %

Solvent computation

Ion probe radii: 0.7 Å / Shrinkage radii: 0.7 Å / VDW probe radii: 1.1 Å / Solvent model: MASK BULK SOLVENT

Displacement parameters

B_iso mean: 42.824 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	2.155 Å²	-0.282 Å²	0.29 Å²
2-	-	0.025 Å²	-2.063 Å²
3-	-	-	-2.352 Å²

Refinement step

Cycle: LAST / Resolution: 1.94→66.083 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	46130	0	103	898	47131

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.007	0.013	47654
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	42983
X-RAY DIFFRACTION	r_angle_refined_deg	1.367	1.647	64635
X-RAY DIFFRACTION	r_angle_other_deg	1.227	1.577	99279
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.984	5	5751
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	30.153	21.922	2654
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.918	15	7604
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.92	15	305
X-RAY DIFFRACTION	r_chiral_restr	0.062	0.2	5942
X-RAY DIFFRACTION	r_chiral_restr_other	0.019	0.2	2
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	54231
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	11572
X-RAY DIFFRACTION	r_nbd_refined	0.196	0.2	7969
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.175	0.2	39763
X-RAY DIFFRACTION	r_nbtor_refined	0.165	0.2	22848
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.074	0.2	21728
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.135	0.2	1301
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.005	0.2	1
X-RAY DIFFRACTION	r_metal_ion_refined	0.091	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.266	0.2	154
X-RAY DIFFRACTION	r_nbd_other	0.263	0.2	497
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.286	0.2	37
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.077	0.2	3
X-RAY DIFFRACTION	r_mcbond_it	4.77	2.652	23051
X-RAY DIFFRACTION	r_mcbond_other	4.77	2.651	23050
X-RAY DIFFRACTION	r_mcangle_it	6.314	3.956	28785
X-RAY DIFFRACTION	r_mcangle_other	6.314	3.956	28786
X-RAY DIFFRACTION	r_scbond_it	6.322	3.157	24603
X-RAY DIFFRACTION	r_scbond_other	6.322	3.158	24604
X-RAY DIFFRACTION	r_scangle_it	8.737	4.529	35850
X-RAY DIFFRACTION	r_scangle_other	8.736	4.529	35851
X-RAY DIFFRACTION	r_lrange_it	10.446	30.439	50873
X-RAY DIFFRACTION	r_lrange_other	10.453	30.404	50795
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.055	0.05	23978
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.055	0.05	24024
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.063	0.05	23868
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.058	0.05	24040
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.064	0.05	23891
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.076	0.05	23295
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.07	0.05	23670
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.06	0.05	23884
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.066	0.05	23712
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.059	0.05	23951
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.068	0.05	23814
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.075	0.05	23403
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.067	0.05	23474
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.07	0.05	23648
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.062	0.05	23862
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.066	0.05	23844
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.082	0.05	23240
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.07	0.05	23461
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.065	0.05	23750
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.074	0.05	23615
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.084	0.05	23176
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.076	0.05	23356
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.069	0.05	23838
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.079	0.05	23241
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.069	0.05	23607
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.075	0.05	23319
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.072	0.05	23403
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.083	0.05	23030

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	0.0549	0.0501
1	2	BBB	X-RAY DIFFRACTION	Local ncs	0.0549	0.0501
2	3	AAA	X-RAY DIFFRACTION	Local ncs	0.05467	0.0501
2	4	CCC	X-RAY DIFFRACTION	Local ncs	0.05467	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	0.05752	0.0501
4	8	EEE	X-RAY DIFFRACTION	Local ncs	0.05752	0.0501
5	9	AAA	X-RAY DIFFRACTION	Local ncs	0.06427	0.0501
5	10	FFF	X-RAY DIFFRACTION	Local ncs	0.06427	0.0501
6	11	AAA	X-RAY DIFFRACTION	Local ncs	0.07615	0.0501
6	12	GGG	X-RAY DIFFRACTION	Local ncs	0.07615	0.0501
7	13	AAA	X-RAY DIFFRACTION	Local ncs	0.07044	0.0501
7	14	HHH	X-RAY DIFFRACTION	Local ncs	0.07044	0.0501
8	15	BBB	X-RAY DIFFRACTION	Local ncs	0.05997	0.0501
8	16	CCC	X-RAY DIFFRACTION	Local ncs	0.05997	0.0501
9	17	BBB	X-RAY DIFFRACTION	Local ncs	0.06626	0.0501
9	18	DDD	X-RAY DIFFRACTION	Local ncs	0.06626	0.0501
10	19	BBB	X-RAY DIFFRACTION	Local ncs	0.0593	0.0501
10	20	EEE	X-RAY DIFFRACTION	Local ncs	0.0593	0.0501
11	21	BBB	X-RAY DIFFRACTION	Local ncs	0.06812	0.0501
11	22	FFF	X-RAY DIFFRACTION	Local ncs	0.06812	0.0501
12	23	BBB	X-RAY DIFFRACTION	Local ncs	0.07459	0.0501
12	24	GGG	X-RAY DIFFRACTION	Local ncs	0.07459	0.0501
13	25	BBB	X-RAY DIFFRACTION	Local ncs	0.06739	0.0501
13	26	HHH	X-RAY DIFFRACTION	Local ncs	0.06739	0.0501
14	27	CCC	X-RAY DIFFRACTION	Local ncs	0.06972	0.0501
14	28	DDD	X-RAY DIFFRACTION	Local ncs	0.06972	0.0501
15	29	CCC	X-RAY DIFFRACTION	Local ncs	0.06171	0.0501
15	30	EEE	X-RAY DIFFRACTION	Local ncs	0.06171	0.0501
16	31	CCC	X-RAY DIFFRACTION	Local ncs	0.06647	0.0501
16	32	FFF	X-RAY DIFFRACTION	Local ncs	0.06647	0.0501
17	33	CCC	X-RAY DIFFRACTION	Local ncs	0.08171	0.0501
17	34	GGG	X-RAY DIFFRACTION	Local ncs	0.08171	0.0501
18	35	CCC	X-RAY DIFFRACTION	Local ncs	0.07047	0.0501
18	36	HHH	X-RAY DIFFRACTION	Local ncs	0.07047	0.0501
19	37	DDD	X-RAY DIFFRACTION	Local ncs	0.06533	0.0501
19	38	EEE	X-RAY DIFFRACTION	Local ncs	0.06533	0.0501
20	39	DDD	X-RAY DIFFRACTION	Local ncs	0.07406	0.0501
20	40	FFF	X-RAY DIFFRACTION	Local ncs	0.07406	0.0501
21	41	DDD	X-RAY DIFFRACTION	Local ncs	0.08374	0.05009
21	42	GGG	X-RAY DIFFRACTION	Local ncs	0.08374	0.05009
22	43	DDD	X-RAY DIFFRACTION	Local ncs	0.0756	0.0501
22	44	HHH	X-RAY DIFFRACTION	Local ncs	0.0756	0.0501
23	45	EEE	X-RAY DIFFRACTION	Local ncs	0.0686	0.0501
23	46	FFF	X-RAY DIFFRACTION	Local ncs	0.0686	0.0501
24	47	EEE	X-RAY DIFFRACTION	Local ncs	0.07878	0.0501
24	48	GGG	X-RAY DIFFRACTION	Local ncs	0.07878	0.0501
25	49	EEE	X-RAY DIFFRACTION	Local ncs	0.06932	0.0501
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.06932	0.0501
26	51	FFF	X-RAY DIFFRACTION	Local ncs	0.0751	0.0501
26	52	GGG	X-RAY DIFFRACTION	Local ncs	0.0751	0.0501
27	53	FFF	X-RAY DIFFRACTION	Local ncs	0.07187	0.0501
27	54	HHH	X-RAY DIFFRACTION	Local ncs	0.07187	0.0501
28	55	GGG	X-RAY DIFFRACTION	Local ncs	0.08293	0.0501
28	56	HHH	X-RAY DIFFRACTION	Local ncs	0.08293	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 (%)
1.94-1.99	0.372	1365	0.376	27701	X-RAY DIFFRACTION	96.4046
1.99-2.045	0.362	1390	0.343	26955	X-RAY DIFFRACTION	96.6779
2.045-2.104	0.343	1374	0.324	26235	X-RAY DIFFRACTION	96.6973
2.104-2.169	0.316	1362	0.3	25597	X-RAY DIFFRACTION	96.9992
2.169-2.24	0.309	1289	0.277	24888	X-RAY DIFFRACTION	97.3304
2.24-2.319	0.301	1238	0.264	24134	X-RAY DIFFRACTION	97.4909
2.319-2.406	0.289	1242	0.249	23326	X-RAY DIFFRACTION	97.6548
2.406-2.504	0.28	1169	0.243	22409	X-RAY DIFFRACTION	97.761
2.504-2.616	0.281	1134	0.245	21472	X-RAY DIFFRACTION	97.8954
2.616-2.743	0.261	989	0.235	20640	X-RAY DIFFRACTION	97.6964
2.743-2.892	0.259	1034	0.222	19640	X-RAY DIFFRACTION	97.9718
2.892-3.067	0.264	1029	0.219	18519	X-RAY DIFFRACTION	98.2657
3.067-3.279	0.254	966	0.218	17403	X-RAY DIFFRACTION	98.3088
3.279-3.541	0.236	840	0.206	16323	X-RAY DIFFRACTION	98.4625
3.541-3.879	0.213	784	0.186	15028	X-RAY DIFFRACTION	98.3578
3.879-4.337	0.184	683	0.155	13582	X-RAY DIFFRACTION	98.6515
4.337-5.007	0.156	592	0.138	12007	X-RAY DIFFRACTION	98.6223
5.007-6.132	0.184	552	0.159	10002	X-RAY DIFFRACTION	98.0582
6.132-8.667	0.187	428	0.165	7756	X-RAY DIFFRACTION	97.8596
8.667-66.083	0.214	241	0.188	4103	X-RAY DIFFRACTION	95.4516

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	0.5069	-0.0184	0.1381	0.3201	0.0154	0.1017	-0.0076	0.0505	-0.0375	-0.0103	0.0111	0.0085	-0.0113	-0.0067	-0.0034	0.0119	0.0331	0.0436	0.1085	0.1287	0.1965	71.3864	-1.1661	-2.7502
2	0.6776	0.142	-0.0927	0.8452	-0.0408	0.0383	-0.0242	-0.0777	0.0529	-0.0375	-0.01	0.0397	-0.0061	0.017	0.0342	0.0211	0.044	0.0066	0.164	0.1305	0.2189	78.1304	0.5437	83.0375
3	0.8369	-0.183	0.0517	0.4255	0.0556	0.5139	0.0391	-0.0444	0.1243	-0.0266	0.0036	-0.0308	0.0164	0.0487	-0.0427	0.024	0.0576	0.0475	0.1677	0.1123	0.236	91.7804	31.2094	41.9295
4	0.7288	0.03	0.1563	0.5298	-0.024	0.1555	0.0217	0.1182	0.0242	-0.0514	-0.0383	0.0047	0.0067	-0.0163	0.0166	0.0208	0.0518	0.0524	0.1745	0.1282	0.2564	87.9803	58.9217	89.1765
5	1.272	0.5701	-0.1937	1.6154	0.2908	0.1936	-0.1228	-0.0886	-0.0198	-0.1402	0.047	0.123	-0.0207	0.0052	0.0758	0.0301	0.0461	0.0249	0.1662	0.1534	0.2287	50.7311	-26.1529	40.0859
6	0.9241	0.1127	0.2795	0.5289	-0.0479	0.2773	0.0443	0.0017	-0.0451	0.0138	-0.0358	0.0284	0.0046	0.0299	-0.0085	0.0133	0.0353	0.042	0.1322	0.148	0.2147	87.3423	-20.0559	132.209
7	0.5708	-0.0382	-0.0849	0.496	-0.218	0.3136	-0.0304	-0.0017	0.013	-0.0373	0.0417	-0.0034	0.0325	0.0047	-0.0113	0.0069	-0.0003	-0.0044	0.1083	0.1492	0.2449	87.1894	50.9166	-7.2009
8	0.7129	0.3184	-0.1141	0.6927	0.1652	0.3722	-0.0955	-0.0685	0.0541	-0.0264	0.0466	0.0892	0.0108	0.0009	0.0489	0.0218	0.0415	0.0329	0.1226	0.1391	0.2355	72.1763	32.4575	133.2162

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	AAA	2 - 730
2	X-RAY DIFFRACTION	2	ALL	BBB	2 - 730
3	X-RAY DIFFRACTION	3	ALL	CCC	3 - 731
4	X-RAY DIFFRACTION	4	ALL	DDD	4 - 730
5	X-RAY DIFFRACTION	5	ALL	EEE	2 - 730
6	X-RAY DIFFRACTION	5	ALL	EaE	731
7	X-RAY DIFFRACTION	5	ALL	EbE	801
8	X-RAY DIFFRACTION	6	ALL	FFF	3 - 730
9	X-RAY DIFFRACTION	6	ALL	FaF	731
10	X-RAY DIFFRACTION	7	ALL	GGG	4 - 731
11	X-RAY DIFFRACTION	7	ALL	GaG	801
12	X-RAY DIFFRACTION	8	ALL	HHH	4 - 731
13	X-RAY DIFFRACTION	8	ALL	HaH	801

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