PDB-9qtf: Simkania negevensis CE-clan virulence factor SnCE1 C256A catalyti...

ID or keywords:

Entry

Database: PDB / ID: 9qtf

Title

Simkania negevensis CE-clan virulence factor SnCE1 C256A catalytically inactive mutant

Components

Deubiquitinase and deneddylase ChlaDub2

Keywords

HYDROLASE / cysteine protease / CE-clan / Ubl protease / deSUMOylase / SUMO pathway / virulence factor / bacterial virulence / pathogenesis

Function / homology

Function and homology information

cysteine-type peptidase activity / host cell / Hydrolases; Acting on peptide bonds (peptidases); Cysteine endopeptidases / proteolysis / extracellular region / membrane
Similarity search - Function

Biological species

Simkania negevensis Z (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.205 Å

Authors

Schmoeker, O. / Girbardt, B. / Palm, G.J. / Hoppen, J. / Schulze, S. / Lammers, M.

Funding support

Germany, 1items

Citation

Journal: Nat Commun / Year: 2026
Title: Reprogramming of bacterial virulence by lysine acetylation.
Authors: Schmoker, O. / Girbardt, B. / Schulze, S. / Palm, G.J. / Berndt, L. / Hoppen, J. / Kara, N. / Schops, X. / Al-Abdulla, R. / Garz, K. / Junker, H. / Wolfgramm, S. / Steil, L. / Hentschker, C. ...

History

Deposition	Apr 8, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 8, 2026	Provider: repository / Type: Initial release
Revision 1.1	May 6, 2026	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.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9qtf.cif.gz	1.2 MB	Display	PDBx/mmCIF format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/qt/9qtf ftp://data.pdbj.org/pub/pdb/validation_reports/qt/9qtf	HTTPS FTP

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Related structure data

Related structure data	9qteC 9qtgC 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: Deubiquitinase and deneddylase ChlaDub2

B: Deubiquitinase and deneddylase ChlaDub2

C: Deubiquitinase and deneddylase ChlaDub2

D: Deubiquitinase and deneddylase ChlaDub2

E: Deubiquitinase and deneddylase ChlaDub2

F: Deubiquitinase and deneddylase ChlaDub2

G: Deubiquitinase and deneddylase ChlaDub2

H: Deubiquitinase and deneddylase ChlaDub2

hetero molecules

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

1

A: Deubiquitinase and deneddylase ChlaDub2

B: Deubiquitinase and deneddylase ChlaDub2

C: Deubiquitinase and deneddylase ChlaDub2

D: Deubiquitinase and deneddylase ChlaDub2

hetero molecules

defined by author
Evidence: gel filtration, runs as tetramer and monomer on gel filtration (calibrated S200 10/300 column)
114 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Deubiquitinase and deneddylase ChlaDub2

F: Deubiquitinase and deneddylase ChlaDub2

G: Deubiquitinase and deneddylase ChlaDub2

H: Deubiquitinase and deneddylase ChlaDub2

hetero molecules

defined by author
Evidence: gel filtration, runs as tetramer and monomer on gel filtration (calibrated S200 10/300 column)
114 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	78.626, 151.173, 80.777
Angle α, β, γ (deg.)	90.000, 105.073, 90.000
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 1

Dom-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	ASP	ASP	ASN	ASN	A	A	34 - 231	39 - 236
2	1	ASP	ASP	ASN	ASN	B	B	34 - 231	39 - 236
3	2	LYS	LYS	GLY	GLY	A	A	33 - 232	38 - 237
4	2	LYS	LYS	GLY	GLY	C	C	33 - 232	38 - 237
5	3	ASP	ASP	GLN	GLN	A	A	34 - 229	39 - 234
6	3	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
7	4	ASP	ASP	ASN	ASN	A	A	34 - 231	39 - 236
8	4	ASP	ASP	ASN	ASN	E	E	34 - 231	39 - 236
9	5	ASP	ASP	ASN	ASN	A	A	34 - 231	39 - 236
10	5	ASP	ASP	ASN	ASN	F	F	34 - 231	39 - 236
11	6	LYS	LYS	GLY	GLY	A	A	33 - 232	38 - 237
12	6	LYS	LYS	GLY	GLY	G	G	33 - 232	38 - 237
13	7	ASP	ASP	ASN	ASN	A	A	34 - 231	39 - 236
14	7	ASP	ASP	ASN	ASN	H	H	34 - 231	39 - 236
15	8	ASP	ASP	ASN	ASN	B	B	34 - 231	39 - 236
16	8	ASP	ASP	ASN	ASN	C	C	34 - 231	39 - 236
17	9	ASP	ASP	GLN	GLN	B	B	34 - 229	39 - 234
18	9	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
19	10	ASP	ASP	GLY	GLY	B	B	34 - 232	39 - 237
20	10	ASP	ASP	GLY	GLY	E	E	34 - 232	39 - 237
21	11	ASP	ASP	GLY	GLY	B	B	34 - 232	39 - 237
22	11	ASP	ASP	GLY	GLY	F	F	34 - 232	39 - 237
23	12	ASP	ASP	ASN	ASN	B	B	34 - 231	39 - 236
24	12	ASP	ASP	ASN	ASN	G	G	34 - 231	39 - 236
25	13	ASP	ASP	GLY	GLY	B	B	34 - 232	39 - 237
26	13	ASP	ASP	GLY	GLY	H	H	34 - 232	39 - 237
27	14	ASP	ASP	GLN	GLN	C	C	34 - 229	39 - 234
28	14	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
29	15	ASP	ASP	ASN	ASN	C	C	34 - 231	39 - 236
30	15	ASP	ASP	ASN	ASN	E	E	34 - 231	39 - 236
31	16	ASP	ASP	ASN	ASN	C	C	34 - 231	39 - 236
32	16	ASP	ASP	ASN	ASN	F	F	34 - 231	39 - 236
33	17	LYS	LYS	GLY	GLY	C	C	33 - 232	38 - 237
34	17	LYS	LYS	GLY	GLY	G	G	33 - 232	38 - 237
35	18	ASP	ASP	ASN	ASN	C	C	34 - 231	39 - 236
36	18	ASP	ASP	ASN	ASN	H	H	34 - 231	39 - 236
37	19	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
38	19	ASP	ASP	GLN	GLN	E	E	34 - 229	39 - 234
39	20	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
40	20	ASP	ASP	GLN	GLN	F	F	34 - 229	39 - 234
41	21	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
42	21	ASP	ASP	GLN	GLN	G	G	34 - 229	39 - 234
43	22	ASP	ASP	GLN	GLN	D	D	34 - 229	39 - 234
44	22	ASP	ASP	GLN	GLN	H	H	34 - 229	39 - 234
45	23	ASP	ASP	GLY	GLY	E	E	34 - 232	39 - 237
46	23	ASP	ASP	GLY	GLY	F	F	34 - 232	39 - 237
47	24	ASP	ASP	ASN	ASN	E	E	34 - 231	39 - 236
48	24	ASP	ASP	ASN	ASN	G	G	34 - 231	39 - 236
49	25	ASP	ASP	GLY	GLY	E	E	34 - 232	39 - 237
50	25	ASP	ASP	GLY	GLY	H	H	34 - 232	39 - 237
51	26	ASP	ASP	ASN	ASN	F	F	34 - 231	39 - 236
52	26	ASP	ASP	ASN	ASN	G	G	34 - 231	39 - 236
53	27	ASP	ASP	GLY	GLY	F	F	34 - 232	39 - 237
54	27	ASP	ASP	GLY	GLY	H	H	34 - 232	39 - 237
55	28	ASP	ASP	ASN	ASN	G	G	34 - 231	39 - 236
56	28	ASP	ASP	ASN	ASN	H	H	34 - 231	39 - 236

NCS ensembles :

ID	Details (eV)
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	Deubiquitinase and deneddylase ChlaDub2 / CE-clan virulence factor SnCE1 Mass: 28360.209 Da / Num. of mol.: 8 / Mutation: C256A Source method: isolated from a genetically manipulated source Details: Starting amino acids GPLGS correspond to expression tag, amino acids 5 to 37/38 and 236/238 to 242 not resolved, engineered mutation C188A Source: (gene. exp.) Simkania negevensis Z (bacteria) / Gene: cdu2, SNE_A10940 / Plasmid: pGEX6P.1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: F8L4W9
#2: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER Mass: 122.143 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#3: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Na
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 881 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	N
Has protein modification	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: 2.05 Å³/Da / Density % sol: 39.92 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: 0.6 M sodium chloride, 0.1 M MES pH 6.5, 20% PEG 4000

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

PETRA III, EMBL c/o DESY

/ Beamline: P13 (MX1) / Wavelength: 0.8856 Å

Detector

Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Sep 22, 2022

Radiation

Monochromator: SILICON111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.8856 Å / Relative weight: 1

Reflection

Resolution: 2.2→48.55 Å / Num. obs: 87960 / % possible obs: 96 % / Redundancy: 6.9 % / B_iso Wilson estimate: 38.8 Å² / CC_1/2: 0.998 / R_merge(I) obs: 0.108 / R_pim(I) all: 0.067 / R_rim(I) all: 0.128 / Net I/σ(I): 9.7

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	% possible all
11.87-48.55	6.2	0.056	26.1	607	0.997	0.035	0.066	98
2.2-2.24	3.5	1.715	0.6	2103	0.309	1.428	2.248	44.3

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
Coot	0.9.6	model building
PHASER		phasing
XDS		data reduction
XDS		data scaling
MxCuBE		data collection

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.205→48.55 Å / Cor.coef. F_o:F_c: 0.977 / Cor.coef. F_o:F_c free: 0.963 / SU B: 13.767 / SU ML: 0.166 / Cross valid method: FREE R-VALUE / ESU R: 0.264 / ESU R Free: 0.18
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.1906	4202	4.779 %
R_work	0.155	83723	-
all	0.157	-	-
obs	-	87925	95.992 %

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: 50.905 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.527 Å²	-0 Å²	-2.927 Å²
2-	-	0.372 Å²	-0 Å²
3-	-	-	1.512 Å²

Refinement step

Cycle: LAST / Resolution: 2.205→48.55 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13519	0	71	881	14471

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.013	14007
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.016	13004
X-RAY DIFFRACTION	r_angle_refined_deg	1.636	1.65	18906
X-RAY DIFFRACTION	r_angle_other_deg	1.312	1.59	29930
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.968	5	1591
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.544	22.608	855
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	16.241	15	2412
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.642	15	80
X-RAY DIFFRACTION	r_chiral_restr	0.082	0.2	1605
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	15805
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3587
X-RAY DIFFRACTION	r_nbd_refined	0.197	0.2	2375
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.179	0.2	11197
X-RAY DIFFRACTION	r_nbtor_refined	0.177	0.2	6763
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.078	0.2	6645
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.159	0.2	681
X-RAY DIFFRACTION	r_metal_ion_refined	0.09	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.172	0.2	32
X-RAY DIFFRACTION	r_nbd_other	0.224	0.2	70
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.181	0.2	16
X-RAY DIFFRACTION	r_mcbond_it	2.079	3.418	6381
X-RAY DIFFRACTION	r_mcbond_other	2.079	3.417	6378
X-RAY DIFFRACTION	r_mcangle_it	3.03	5.115	7955
X-RAY DIFFRACTION	r_mcangle_other	3.03	5.115	7955
X-RAY DIFFRACTION	r_scbond_it	2.913	3.777	7626
X-RAY DIFFRACTION	r_scbond_other	2.912	3.777	7627
X-RAY DIFFRACTION	r_scangle_it	4.627	5.514	10949
X-RAY DIFFRACTION	r_scangle_other	4.627	5.514	10950
X-RAY DIFFRACTION	r_lrange_it	6.927	65.994	59267
X-RAY DIFFRACTION	r_lrange_other	6.899	65.723	58674
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.075	0.05	6963
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.087	0.05	6932
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.075	0.05	6914
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.079	0.05	6956
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.077	0.05	6925
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.074	0.05	6996
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.065	0.05	7020
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.074	0.05	6965
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.081	0.05	6885
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.074	0.05	6967
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.073	0.05	7008
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.08	0.05	6905
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.071	0.05	7002
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.082	0.05	6809
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.082	0.05	6882
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.075	0.05	6942
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.086	0.05	6876
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.076	0.05	6932
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.063	0.05	7002
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.078	0.05	6921
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.083	0.05	6883
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.073	0.05	6975
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.079	0.05	6980
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.084	0.05	6930
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.068	0.05	7068
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.077	0.05	6972
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.071	0.05	7036
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.076	0.05	6941

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	0.07546	0.0501
1	2	B	X-RAY DIFFRACTION	Local ncs	0.07546	0.0501
2	3	A	X-RAY DIFFRACTION	Local ncs	0.08661	0.0501
2	4	C	X-RAY DIFFRACTION	Local ncs	0.08661	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.07482	0.0501
3	6	D	X-RAY DIFFRACTION	Local ncs	0.07482	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.07867	0.0501
4	8	E	X-RAY DIFFRACTION	Local ncs	0.07867	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.07669	0.0501
5	10	F	X-RAY DIFFRACTION	Local ncs	0.07669	0.0501
6	11	A	X-RAY DIFFRACTION	Local ncs	0.07382	0.0501
6	12	G	X-RAY DIFFRACTION	Local ncs	0.07382	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.06548	0.0501
7	14	H	X-RAY DIFFRACTION	Local ncs	0.06548	0.0501
8	15	B	X-RAY DIFFRACTION	Local ncs	0.07355	0.0501
8	16	C	X-RAY DIFFRACTION	Local ncs	0.07355	0.0501
9	17	B	X-RAY DIFFRACTION	Local ncs	0.08085	0.0501
9	18	D	X-RAY DIFFRACTION	Local ncs	0.08085	0.0501
10	19	B	X-RAY DIFFRACTION	Local ncs	0.07354	0.0501
10	20	E	X-RAY DIFFRACTION	Local ncs	0.07354	0.0501
11	21	B	X-RAY DIFFRACTION	Local ncs	0.07343	0.0501
11	22	F	X-RAY DIFFRACTION	Local ncs	0.07343	0.0501
12	23	B	X-RAY DIFFRACTION	Local ncs	0.07991	0.0501
12	24	G	X-RAY DIFFRACTION	Local ncs	0.07991	0.0501
13	25	B	X-RAY DIFFRACTION	Local ncs	0.07127	0.0501
13	26	H	X-RAY DIFFRACTION	Local ncs	0.07127	0.0501
14	27	C	X-RAY DIFFRACTION	Local ncs	0.08198	0.0501
14	28	D	X-RAY DIFFRACTION	Local ncs	0.08198	0.0501
15	29	C	X-RAY DIFFRACTION	Local ncs	0.08152	0.0501
15	30	E	X-RAY DIFFRACTION	Local ncs	0.08152	0.0501
16	31	C	X-RAY DIFFRACTION	Local ncs	0.07496	0.0501
16	32	F	X-RAY DIFFRACTION	Local ncs	0.07496	0.0501
17	33	C	X-RAY DIFFRACTION	Local ncs	0.08628	0.0501
17	34	G	X-RAY DIFFRACTION	Local ncs	0.08628	0.0501
18	35	C	X-RAY DIFFRACTION	Local ncs	0.0762	0.0501
18	36	H	X-RAY DIFFRACTION	Local ncs	0.0762	0.0501
19	37	D	X-RAY DIFFRACTION	Local ncs	0.06339	0.05011
19	38	E	X-RAY DIFFRACTION	Local ncs	0.06339	0.05011
20	39	D	X-RAY DIFFRACTION	Local ncs	0.07819	0.0501
20	40	F	X-RAY DIFFRACTION	Local ncs	0.07819	0.0501
21	41	D	X-RAY DIFFRACTION	Local ncs	0.08287	0.0501
21	42	G	X-RAY DIFFRACTION	Local ncs	0.08287	0.0501
22	43	D	X-RAY DIFFRACTION	Local ncs	0.07323	0.0501
22	44	H	X-RAY DIFFRACTION	Local ncs	0.07323	0.0501
23	45	E	X-RAY DIFFRACTION	Local ncs	0.07949	0.0501
23	46	F	X-RAY DIFFRACTION	Local ncs	0.07949	0.0501
24	47	E	X-RAY DIFFRACTION	Local ncs	0.08383	0.0501
24	48	G	X-RAY DIFFRACTION	Local ncs	0.08383	0.0501
25	49	E	X-RAY DIFFRACTION	Local ncs	0.06818	0.0501
25	50	H	X-RAY DIFFRACTION	Local ncs	0.06818	0.0501
26	51	F	X-RAY DIFFRACTION	Local ncs	0.07692	0.0501
26	52	G	X-RAY DIFFRACTION	Local ncs	0.07692	0.0501
27	53	F	X-RAY DIFFRACTION	Local ncs	0.07123	0.0501
27	54	H	X-RAY DIFFRACTION	Local ncs	0.07123	0.0501
28	55	G	X-RAY DIFFRACTION	Local ncs	0.07598	0.0501
28	56	H	X-RAY DIFFRACTION	Local ncs	0.07598	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 (%)
2.205-2.262	0.363	163	0.355	3613	X-RAY DIFFRACTION	55.6932
2.262-2.324	0.308	298	0.283	6134	X-RAY DIFFRACTION	98.0338
2.324-2.391	0.27	304	0.242	6109	X-RAY DIFFRACTION	99.5807
2.391-2.465	0.25	311	0.222	5869	X-RAY DIFFRACTION	99.549
2.465-2.546	0.227	298	0.202	5688	X-RAY DIFFRACTION	99.5841
2.546-2.635	0.253	267	0.193	5541	X-RAY DIFFRACTION	99.367
2.635-2.735	0.232	253	0.192	5316	X-RAY DIFFRACTION	99.3046
2.735-2.846	0.235	245	0.18	5145	X-RAY DIFFRACTION	99.4281
2.846-2.973	0.229	234	0.173	4866	X-RAY DIFFRACTION	97.8511
2.973-3.118	0.215	245	0.154	4735	X-RAY DIFFRACTION	99.8196
3.118-3.286	0.179	243	0.145	4488	X-RAY DIFFRACTION	99.9155
3.286-3.486	0.193	220	0.148	4223	X-RAY DIFFRACTION	99.7083
3.486-3.726	0.179	246	0.145	3971	X-RAY DIFFRACTION	99.5045
3.726-4.024	0.164	177	0.129	3688	X-RAY DIFFRACTION	99.0518
4.024-4.408	0.176	141	0.12	3389	X-RAY DIFFRACTION	97.4869
4.408-4.928	0.137	163	0.102	3087	X-RAY DIFFRACTION	99.8464
4.928-5.689	0.165	153	0.12	2745	X-RAY DIFFRACTION	99.9655
5.689-6.965	0.175	111	0.151	2328	X-RAY DIFFRACTION	99.8363
6.965-9.84	0.126	85	0.132	1788	X-RAY DIFFRACTION	98.0115
9.84-48.55	0.176	46	0.178	1000	X-RAY DIFFRACTION	98.4934

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	2.1709	-0.2687	0.1038	4.8705	0.3032	1.6306	0.0324	0.3815	-0.241	-0.3063	-0.1425	0.2813	0.0842	-0.0401	0.1101	0.0328	0.022	-0.031	0.0978	-0.0873	0.0959	-51.7764	18.3557	-31.2734
2	4.0959	0.4831	1.1017	2.0186	-0.0004	2.162	-0.0267	0.3442	0.1901	-0.2744	-0.0499	0.198	-0.1087	-0.0312	0.0766	0.0945	0.0197	-0.0671	0.0422	0.0044	0.0565	-52.5921	54.9261	-34.2643
3	2.3581	-0.1461	0.2992	4.3328	-0.8152	1.7332	0.0252	0.1467	0.1756	-0.2439	-0.166	-0.449	-0.085	0.16	0.1408	0.0386	-0.0229	-0.0085	0.0648	0.0857	0.1335	-17.2661	56.2191	-25.436
4	4.902	-0.4889	0.9305	2.3083	0.1232	1.5124	0.0526	0.3641	-0.0064	-0.1903	-0.1198	-0.2305	0.0268	0.2051	0.0672	0.0271	0.0212	0.0267	0.0522	0.0241	0.0361	-16.3475	19.705	-22.0975
5	4.5663	0.3775	0.7414	2.1912	0.292	1.7311	0.0599	-0.4791	-0.1365	0.2372	-0.02	0.2619	0.1039	-0.2649	-0.0399	0.0416	-0.0156	0.038	0.0739	0.0185	0.0574	17.0682	21.4662	5.3277
6	2.26	-0.2435	0.3991	4.1755	0.2566	1.9952	-0.123	-0.1154	0.3004	0.3552	-0.045	0.3082	-0.2218	-0.1095	0.168	0.0718	0.0261	-0.0229	0.0308	-0.0576	0.1272	17.1403	57.8681	2.3333
7	4.3261	-0.1401	1.3407	1.8794	-0.1081	2.0326	-0.1364	-0.1575	0.3338	0.2961	-0.0509	-0.1023	-0.2108	0.1327	0.1873	0.161	-0.0545	-0.1058	0.0389	0.0249	0.0901	52.7083	58.6651	11.5352
8	2.2865	0.2402	0.1505	4.7068	-0.3597	2.0787	-0.0475	-0.229	-0.2575	0.5969	0.0255	-0.2364	0.1582	0.1255	0.022	0.1204	0.0399	-0.0431	0.0953	0.0134	0.0668	52.6349	22.1727	14.2101

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	A	33 - 232
2	X-RAY DIFFRACTION	1	ALL	A	301
3	X-RAY DIFFRACTION	2	ALL	B	34 - 232
4	X-RAY DIFFRACTION	3	ALL	C	33 - 232
5	X-RAY DIFFRACTION	3	ALL	C	301
6	X-RAY DIFFRACTION	4	ALL	D	34 - 230
7	X-RAY DIFFRACTION	5	ALL	E	34 - 232
8	X-RAY DIFFRACTION	6	ALL	F	34 - 232
9	X-RAY DIFFRACTION	6	ALL	F	301
10	X-RAY DIFFRACTION	7	ALL	G	33 - 232
11	X-RAY DIFFRACTION	8	ALL	H	34 - 232

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