PDB-9h0q: N terminal domain of BC2L-C lectin in complex with N-(beta-L-Fuco...

ID or keywords:

Entry

Database: PDB / ID: 9h0q

Title

N terminal domain of BC2L-C lectin in complex with N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide

Components

Lectin

Keywords

SUGAR BINDING PROTEIN / Lectin / beta-fucosylamide / Burkholderia / anti-adhesive

Function / homology

Lectin Bc2l-C, N-terminal / : / Bc2l-C, N-terminal domain / Calcium-mediated lectin / Calcium-mediated lectin superfamily / Fucose-binding lectin II (PA-IIL) / identical protein binding / N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide / Lectin

Function and homology information

Biological species

Burkholderia cenocepacia J2315 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.55 Å

Authors

Antonini, G. / Varrot, A.

Funding support

European Union, 1items

Citation

Journal: J.Med.Chem. / Year: 2025
Title: Toward Dual-Target Glycomimetics against Two Bacterial Lectins to Fight Pseudomonas aeruginosa - Burkholderia cenocepacia Infections: A Biophysical Study.
Authors: Antonini, G. / Fares, M. / Hauck, D. / Mala, P. / Gillon, E. / Belvisi, L. / Bernardi, A. / Titz, A. / Varrot, A. / Mazzotta, S.

History

Deposition	Oct 8, 2024	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Apr 16, 2025	Provider: repository / Type: Initial release
Revision 1.1	May 7, 2025	Group: Database references / Category: citation / citation_author Item: _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed ..._citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2	May 21, 2025	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	9h0q.cif.gz	640.3 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	9h0q_validation.pdf.gz	3.3 MB	Display	wwPDB validaton report
Full document	9h0q_full_validation.pdf.gz	3.4 MB	Display
Data in XML	9h0q_validation.xml.gz	60 KB	Display
Data in CIF	9h0q_validation.cif.gz	76.3 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/h0/9h0q ftp://data.pdbj.org/pub/pdb/validation_reports/h0/9h0q	HTTPS FTP

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Related structure data

Related structure data	9g3kC 9g3lC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.5281/zenodo.13912326 / Data set type: diffraction image data Details: 9H0Q N terminal domain of BC2L-C lectin in complex with N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide Metadata reference: 10.5281/zenodo.13912326

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Lectin

B: Lectin

C: Lectin

D: Lectin

E: Lectin

F: Lectin

G: Lectin

H: Lectin

I: Lectin

J: Lectin

hetero molecules

145 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Lectin

B: Lectin

C: Lectin

hetero molecules

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

2

D: Lectin

E: Lectin

F: Lectin

hetero molecules

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

3

G: Lectin

H: Lectin

I: Lectin

hetero molecules

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

4

J: Lectin

hetero molecules

J: Lectin

hetero molecules

J: Lectin

hetero molecules

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

Unit cell

Length a, b, c (Å)	169.506, 169.506, 344.036
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	155
Space group name H-M	H32

Components on special symmetry positions

ID	Model	Components
1	1	A-330- HOH
2	1	H-327- HOH

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Refine code	Auth asym-ID	Auth seq-ID
1	1	1	1	A	1 - 130
2	1	1	1	A	1 - 130
3	2	2	1	A	1 - 129
4	2	2	1	A	1 - 129
5	3	3	1	A	1 - 129
6	3	3	1	A	1 - 129
7	4	4	1	A	1 - 130
8	4	4	1	A	1 - 130
9	5	5	1	A	1 - 129
10	5	5	1	A	1 - 129
11	6	6	1	A	1 - 130
12	6	6	1	A	1 - 130
13	7	7	1	A	1 - 129
14	7	7	1	A	1 - 129
15	8	8	1	A	1 - 130
16	8	8	1	A	1 - 130
17	9	9	1	A	1 - 130
18	9	9	1	A	1 - 130
19	10	10	1	A	1 - 129
20	10	10	1	A	1 - 129
21	11	11	1	A	1 - 129
22	11	11	1	A	1 - 129
23	12	12	1	A	1 - 130
24	12	12	1	A	1 - 130
25	13	13	1	A	1 - 129
26	13	13	1	A	1 - 129
27	14	14	1	A	1 - 130
28	14	14	1	A	1 - 130
29	15	15	1	A	1 - 129
30	15	15	1	A	1 - 129
31	16	16	1	A	1 - 130
32	16	16	1	A	1 - 130
33	17	17	1	A	1 - 130
34	17	17	1	A	1 - 130
35	18	18	1	A	0 - 130
36	18	18	1	A	0 - 130
37	19	19	1	A	1 - 129
38	19	19	1	A	1 - 129
39	20	20	1	A	0 - 130
40	20	20	1	A	0 - 130
41	21	21	1	A	1 - 129
42	21	21	1	A	1 - 129
43	22	22	1	A	0 - 130
44	22	22	1	A	0 - 130
45	23	23	1	A	1 - 129
46	23	23	1	A	1 - 129
47	24	24	1	A	1 - 129
48	24	24	1	A	1 - 129
49	25	25	1	A	1 - 129
50	25	25	1	A	1 - 129
51	26	26	1	A	0 - 130
52	26	26	1	A	0 - 130
53	27	27	1	A	1 - 129
54	27	27	1	A	1 - 129
55	28	28	1	A	0 - 130
56	28	28	1	A	0 - 130
57	29	29	1	A	1 - 129
58	29	29	1	A	1 - 129
59	30	30	1	A	1 - 129
60	30	30	1	A	1 - 129
61	31	31	1	A	1 - 129
62	31	31	1	A	1 - 129
63	32	32	1	A	1 - 130
64	32	32	1	A	1 - 130
65	33	33	1	A	1 - 129
66	33	33	1	A	1 - 129
67	34	34	1	A	1 - 130
68	34	34	1	A	1 - 130
69	35	35	1	A	1 - 130
70	35	35	1	A	1 - 130
71	36	36	1	A	1 - 129
72	36	36	1	A	1 - 129
73	37	37	1	A	0 - 130
74	37	37	1	A	0 - 130
75	38	38	1	A	1 - 129
76	38	38	1	A	1 - 129
77	39	39	1	A	1 - 129
78	39	39	1	A	1 - 129
79	40	40	1	A	1 - 129
80	40	40	1	A	1 - 129
81	41	41	1	A	1 - 130
82	41	41	1	A	1 - 130
83	42	42	1	A	1 - 130
84	42	42	1	A	1 - 130
85	43	43	1	A	1 - 129
86	43	43	1	A	1 - 129
87	44	44	1	A	1 - 129
88	44	44	1	A	1 - 129
89	45	45	1	A	1 - 130
90	45	45	1	A	1 - 130

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
37	Local NCS retraints between domains: 73 74
38	Local NCS retraints between domains: 75 76
39	Local NCS retraints between domains: 77 78
40	Local NCS retraints between domains: 79 80
41	Local NCS retraints between domains: 81 82
42	Local NCS retraints between domains: 83 84
43	Local NCS retraints between domains: 85 86
44	Local NCS retraints between domains: 87 88
45	Local NCS retraints between domains: 89 90

#1: Protein	Lectin Mass: 14010.936 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Burkholderia cenocepacia J2315 (bacteria) Gene: BCAM0185 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: B4EH86
#2: Chemical	ChemComp-MJO / N-(beta-L-Fucopyranosyl)-biphenyl-3-carboxamide / ~{N}-[(2~{S},3~{S},4~{R},5~{S},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]-3-phenyl-benzamide Mass: 343.374 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₁₉H₂₁NO₅ / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#4: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 367 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
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: 3.4 Å³/Da / Density % sol: 63.81 % / Description: BIPYRAMID
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop Details: 17% Peg10K, 100 mM sodium acetate and 100 mM Bis-Tris pH 5.5 cryo in 7.6% Peg10K, 22.5% Peg Smear Low, 45 mM sodium acetate and Bis Tris pH 5.5 and 3 mM PMA127

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 2 / Wavelength: 0.97856 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jul 5, 2024
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.97856 Å / Relative weight: 1
Reflection	Resolution: 2.55→48.932 Å / Num. obs: 62109 / % possible obs: 100 % / Redundancy: 11.6 % / CC_1/2: 0.999 / R_merge(I) obs: 0.091 / R_pim(I) all: 0.041 / R_rim(I) all: 0.1 / Net I/σ(I): 18.6
Reflection shell	Resolution: 2.55→2.62 Å / R_merge(I) obs: 0.916 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 4529 / CC_1/2: 0.831 / R_pim(I) all: 0.403 / R_rim(I) all: 1

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0425	refinement
XDS		data reduction
Aimless	0.7.15	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.55→48.932 Å / Cor.coef. F_o:F_c: 0.955 / Cor.coef. F_o:F_c free: 0.929 / SU B: 15.049 / SU ML: 0.172 / Cross valid method: FREE R-VALUE / ESU R: 0.354 / ESU R Free: 0.241
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2219	3061	4.929 %
R_work	0.1791	59045	-
all	0.181	-	-
obs	-	62106	99.969 %

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: 51.209 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.809 Å²	0.404 Å²	0 Å²
2-	-	0.809 Å²	0 Å²
3-	-	-	-2.623 Å²

Refinement step

Cycle: LAST / Resolution: 2.55→48.932 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9591	0	351	367	10309

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.014	0.012	10193
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.016	9601
X-RAY DIFFRACTION	r_angle_refined_deg	1.889	1.765	13918
X-RAY DIFFRACTION	r_angle_other_deg	0.599	1.693	22125
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.343	5	1296
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	15.217	7.679	56
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	15.526	10	1424
X-RAY DIFFRACTION	r_dihedral_angle_6_deg	14.188	10	317
X-RAY DIFFRACTION	r_chiral_restr	0.087	0.2	1655
X-RAY DIFFRACTION	r_chiral_restr_other	0.105	0.2	6
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	11608
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2224
X-RAY DIFFRACTION	r_nbd_refined	0.199	0.2	1327
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.215	0.2	8671
X-RAY DIFFRACTION	r_nbtor_refined	0.188	0.2	4955
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.093	0.2	5328
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.15	0.2	355
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.045	0.2	11
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.146	0.2	32
X-RAY DIFFRACTION	r_nbd_other	0.165	0.2	111
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.286	0.2	9
X-RAY DIFFRACTION	r_mcbond_it	5.635	4.219	5211
X-RAY DIFFRACTION	r_mcbond_other	5.625	4.22	5211
X-RAY DIFFRACTION	r_mcangle_it	7.208	7.536	6498
X-RAY DIFFRACTION	r_mcangle_other	7.209	7.538	6499
X-RAY DIFFRACTION	r_scbond_it	6.816	4.477	4982
X-RAY DIFFRACTION	r_scbond_other	6.816	4.477	4983
X-RAY DIFFRACTION	r_scangle_it	8.692	8.082	7420
X-RAY DIFFRACTION	r_scangle_other	8.691	8.082	7421
X-RAY DIFFRACTION	r_lrange_it	10.179	39.642	10225
X-RAY DIFFRACTION	r_lrange_other	10.17	39.642	10217
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.065	0.05	3881
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.066	0.05	3827
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.07	0.05	3844
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.061	0.05	3879
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.067	0.05	3820
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.069	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.052	0.05	3849
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.062	0.05	3834
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.056	0.05	3869
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.07	0.05	3806
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.069	0.05	3819
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.065	0.05	3856
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.071	0.05	3819
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.08	0.05	3827
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.06	0.05	3845
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.06	0.05	3829
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.05	0.05	3863
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.061	0.05	3869
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.056	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.074	0.05	3842
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.067	0.05	3816
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.064	0.05	3866
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.075	0.05	3775
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.067	0.05	3798
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.057	0.05	3874
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.075	0.05	3874
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.067	0.05	3830
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.063	0.05	3900
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.071	0.05	3806
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.063	0.05	3838
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.069	0.05	3836
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.057	0.05	3855
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.057	0.05	3847
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.066	0.05	3818
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.061	0.05	3841
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.072	0.05	3805
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.059	0.05	3868
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.074	0.05	3785
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.057	0.05	3837
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.057	0.05	3832
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.077	0.05	3780
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.071	0.05	3817
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.068	0.05	3809
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.054	0.05	3863
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.057	0.05	3854

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	0.06489	0.05009
1	2	A	X-RAY DIFFRACTION	Local ncs	0.06489	0.05009
2	3	A	X-RAY DIFFRACTION	Local ncs	0.06557	0.0501
2	4	A	X-RAY DIFFRACTION	Local ncs	0.06557	0.0501
3	5	A	X-RAY DIFFRACTION	Local ncs	0.06998	0.0501
3	6	A	X-RAY DIFFRACTION	Local ncs	0.06998	0.0501
4	7	A	X-RAY DIFFRACTION	Local ncs	0.06149	0.0501
4	8	A	X-RAY DIFFRACTION	Local ncs	0.06149	0.0501
5	9	A	X-RAY DIFFRACTION	Local ncs	0.06735	0.05009
5	10	A	X-RAY DIFFRACTION	Local ncs	0.06735	0.05009
6	11	A	X-RAY DIFFRACTION	Local ncs	0.06873	0.0501
6	12	A	X-RAY DIFFRACTION	Local ncs	0.06873	0.0501
7	13	A	X-RAY DIFFRACTION	Local ncs	0.05184	0.0501
7	14	A	X-RAY DIFFRACTION	Local ncs	0.05184	0.0501
8	15	A	X-RAY DIFFRACTION	Local ncs	0.06179	0.0501
8	16	A	X-RAY DIFFRACTION	Local ncs	0.06179	0.0501
9	17	A	X-RAY DIFFRACTION	Local ncs	0.05647	0.0501
9	18	A	X-RAY DIFFRACTION	Local ncs	0.05647	0.0501
10	19	A	X-RAY DIFFRACTION	Local ncs	0.06963	0.05009
10	20	A	X-RAY DIFFRACTION	Local ncs	0.06963	0.05009
11	21	A	X-RAY DIFFRACTION	Local ncs	0.06883	0.05009
11	22	A	X-RAY DIFFRACTION	Local ncs	0.06883	0.05009
12	23	A	X-RAY DIFFRACTION	Local ncs	0.06521	0.05009
12	24	A	X-RAY DIFFRACTION	Local ncs	0.06521	0.05009
13	25	A	X-RAY DIFFRACTION	Local ncs	0.07135	0.05009
13	26	A	X-RAY DIFFRACTION	Local ncs	0.07135	0.05009
14	27	A	X-RAY DIFFRACTION	Local ncs	0.08044	0.05009
14	28	A	X-RAY DIFFRACTION	Local ncs	0.08044	0.05009
15	29	A	X-RAY DIFFRACTION	Local ncs	0.06041	0.0501
15	30	A	X-RAY DIFFRACTION	Local ncs	0.06041	0.0501
16	31	A	X-RAY DIFFRACTION	Local ncs	0.06044	0.0501
16	32	A	X-RAY DIFFRACTION	Local ncs	0.06044	0.0501
17	33	A	X-RAY DIFFRACTION	Local ncs	0.04962	0.0501
17	34	A	X-RAY DIFFRACTION	Local ncs	0.04962	0.0501
18	35	A	X-RAY DIFFRACTION	Local ncs	0.06111	0.0501
18	36	A	X-RAY DIFFRACTION	Local ncs	0.06111	0.0501
19	37	A	X-RAY DIFFRACTION	Local ncs	0.05593	0.0501
19	38	A	X-RAY DIFFRACTION	Local ncs	0.05593	0.0501
20	39	A	X-RAY DIFFRACTION	Local ncs	0.07388	0.0501
20	40	A	X-RAY DIFFRACTION	Local ncs	0.07388	0.0501
21	41	A	X-RAY DIFFRACTION	Local ncs	0.06672	0.0501
21	42	A	X-RAY DIFFRACTION	Local ncs	0.06672	0.0501
22	43	A	X-RAY DIFFRACTION	Local ncs	0.06444	0.0501
22	44	A	X-RAY DIFFRACTION	Local ncs	0.06444	0.0501
23	45	A	X-RAY DIFFRACTION	Local ncs	0.07465	0.05009
23	46	A	X-RAY DIFFRACTION	Local ncs	0.07465	0.05009
24	47	A	X-RAY DIFFRACTION	Local ncs	0.06733	0.0501
24	48	A	X-RAY DIFFRACTION	Local ncs	0.06733	0.0501
25	49	A	X-RAY DIFFRACTION	Local ncs	0.05747	0.0501
25	50	A	X-RAY DIFFRACTION	Local ncs	0.05747	0.0501
26	51	A	X-RAY DIFFRACTION	Local ncs	0.07522	0.05009
26	52	A	X-RAY DIFFRACTION	Local ncs	0.07522	0.05009
27	53	A	X-RAY DIFFRACTION	Local ncs	0.06728	0.0501
27	54	A	X-RAY DIFFRACTION	Local ncs	0.06728	0.0501
28	55	A	X-RAY DIFFRACTION	Local ncs	0.06326	0.0501
28	56	A	X-RAY DIFFRACTION	Local ncs	0.06326	0.0501
29	57	A	X-RAY DIFFRACTION	Local ncs	0.07148	0.0501
29	58	A	X-RAY DIFFRACTION	Local ncs	0.07148	0.0501
30	59	A	X-RAY DIFFRACTION	Local ncs	0.06321	0.0501
30	60	A	X-RAY DIFFRACTION	Local ncs	0.06321	0.0501
31	61	A	X-RAY DIFFRACTION	Local ncs	0.06939	0.0501
31	62	A	X-RAY DIFFRACTION	Local ncs	0.06939	0.0501
32	63	A	X-RAY DIFFRACTION	Local ncs	0.05745	0.0501
32	64	A	X-RAY DIFFRACTION	Local ncs	0.05745	0.0501
33	65	A	X-RAY DIFFRACTION	Local ncs	0.05723	0.0501
33	66	A	X-RAY DIFFRACTION	Local ncs	0.05723	0.0501
34	67	A	X-RAY DIFFRACTION	Local ncs	0.06596	0.0501
34	68	A	X-RAY DIFFRACTION	Local ncs	0.06596	0.0501
35	69	A	X-RAY DIFFRACTION	Local ncs	0.06136	0.0501
35	70	A	X-RAY DIFFRACTION	Local ncs	0.06136	0.0501
36	71	A	X-RAY DIFFRACTION	Local ncs	0.07192	0.0501
36	72	A	X-RAY DIFFRACTION	Local ncs	0.07192	0.0501
37	73	A	X-RAY DIFFRACTION	Local ncs	0.05944	0.0501
37	74	A	X-RAY DIFFRACTION	Local ncs	0.05944	0.0501
38	75	A	X-RAY DIFFRACTION	Local ncs	0.07372	0.0501
38	76	A	X-RAY DIFFRACTION	Local ncs	0.07372	0.0501
39	77	A	X-RAY DIFFRACTION	Local ncs	0.05699	0.0501
39	78	A	X-RAY DIFFRACTION	Local ncs	0.05699	0.0501
40	79	A	X-RAY DIFFRACTION	Local ncs	0.05713	0.0501
40	80	A	X-RAY DIFFRACTION	Local ncs	0.05713	0.0501
41	81	A	X-RAY DIFFRACTION	Local ncs	0.07691	0.05009
41	82	A	X-RAY DIFFRACTION	Local ncs	0.07691	0.05009
42	83	A	X-RAY DIFFRACTION	Local ncs	0.07064	0.0501
42	84	A	X-RAY DIFFRACTION	Local ncs	0.07064	0.0501
43	85	A	X-RAY DIFFRACTION	Local ncs	0.06802	0.0501
43	86	A	X-RAY DIFFRACTION	Local ncs	0.06802	0.0501
44	87	A	X-RAY DIFFRACTION	Local ncs	0.05444	0.0501
44	88	A	X-RAY DIFFRACTION	Local ncs	0.05444	0.0501
45	89	A	X-RAY DIFFRACTION	Local ncs	0.0572	0.0501
45	90	A	X-RAY DIFFRACTION	Local ncs	0.0572	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 (%)
2.55-2.616	0.363	234	0.305	4285	X-RAY DIFFRACTION	100
2.616-2.688	0.351	215	0.28	4213	X-RAY DIFFRACTION	99.9774
2.688-2.765	0.299	235	0.239	4066	X-RAY DIFFRACTION	100
2.765-2.85	0.242	201	0.2	3992	X-RAY DIFFRACTION	99.9523
2.85-2.943	0.234	169	0.187	3885	X-RAY DIFFRACTION	100
2.943-3.046	0.241	188	0.184	3747	X-RAY DIFFRACTION	100
3.046-3.161	0.236	186	0.194	3608	X-RAY DIFFRACTION	100
3.161-3.289	0.246	183	0.19	3476	X-RAY DIFFRACTION	100
3.289-3.435	0.252	159	0.207	3337	X-RAY DIFFRACTION	100
3.435-3.601	0.301	170	0.218	3217	X-RAY DIFFRACTION	100
3.601-3.795	0.234	154	0.199	3019	X-RAY DIFFRACTION	100
3.795-4.024	0.195	168	0.167	2891	X-RAY DIFFRACTION	100
4.024-4.299	0.19	117	0.151	2738	X-RAY DIFFRACTION	99.965
4.299-4.641	0.133	130	0.112	2539	X-RAY DIFFRACTION	100
4.641-5.079	0.14	124	0.106	2346	X-RAY DIFFRACTION	100
5.079-5.671	0.163	113	0.126	2143	X-RAY DIFFRACTION	100
5.671-6.534	0.181	91	0.149	1891	X-RAY DIFFRACTION	100
6.534-7.967	0.204	98	0.184	1609	X-RAY DIFFRACTION	100
7.967-11.121	0.219	81	0.18	1259	X-RAY DIFFRACTION	100

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	0.358	0.3102	-0.1669	1.0642	0.1777	0.3413	0.0246	0.0184	-0.0874	-0.0065	0.0423	0.008	0.0566	0.0318	-0.0668	0.1166	-0.0233	-0.1117	0.0355	-0.0192	0.1746	57.2109	-4.2179	99.7417
2	0.9125	0.2166	0.3566	0.8689	0.4446	0.3152	0.062	0.1325	-0.0856	-0.031	-0.0297	-0.0028	0.0073	-0.0036	-0.0323	0.1139	-0.0268	-0.0955	0.1079	0.004	0.0974	52.0325	7.3305	83.0376
3	0.6682	0.1318	-0.0032	0.285	0.3523	0.6446	0.0144	0.0197	-0.0556	0.0436	-0.0138	0.061	0.0536	-0.0476	-0.0006	0.0946	-0.0659	-0.0657	0.0576	0.0551	0.1619	40.6063	8.4685	100.5263
4	0.4401	0.126	-0.1212	0.5421	0.053	0.5332	-0.0483	0.0587	-0.1434	-0.0173	0.0628	0.0057	0.0166	-0.0063	-0.0145	0.1425	0.0125	-0.0799	0.0651	-0.0623	0.1462	80.8098	0.0722	77.0545
5	0.4612	-0.1445	-0.2654	0.547	0.2643	0.5758	0.0789	0.1	-0.0796	-0.0138	0.0388	-0.0336	-0.0201	0.0165	-0.1177	0.1059	0.0218	-0.0462	0.1212	-0.0961	0.1127	96.8676	10.0808	68.0408
6	0.5602	0.0557	-0.0374	0.3166	0.6085	1.2334	0.0558	0.0729	-0.0367	-0.0154	-0.0021	-0.0064	0.0009	0.0068	-0.0537	0.1275	-0.0071	-0.0816	0.1153	-0.0545	0.0876	77.2696	15.3816	63.2276
7	0.0188	0.0374	0.0213	0.8842	0.2805	1.1468	0.0013	0.0378	0.0569	-0.0594	0.0447	0.2029	-0.0346	-0.1412	-0.046	0.012	0.0032	-0.0291	0.128	0.1235	0.2064	27.3258	52.9533	92.037
8	0.7214	-0.018	-0.1059	0.6422	-0.2492	0.2609	-0.0072	-0.004	-0.0322	0.0619	0.0656	0.1081	0.0281	-0.0644	-0.0584	0.0365	-0.0374	-0.0389	0.0921	0.1047	0.1781	25.0131	37.0249	105.3304
9	0.8062	0.1892	0.2237	0.4166	-0.0092	0.4991	0.0548	0.052	-0.0061	-0.0685	0.0218	0.0494	0.0601	-0.0515	-0.0765	0.074	-0.0404	-0.0888	0.1193	0.0634	0.1216	32.3624	33.5342	86.132
10	0.3702	0.2165	0.1295	0.6864	-0.0193	0.8407	0.0635	0.0997	-0.035	-0.0603	0.0742	0.091	-0.0301	-0.0356	-0.1377	0.1472	-0.0038	-0.0408	0.1603	0.0082	0.0448	72.9768	46.7172	54.2054

Refinement TLS group

Selection: ALL

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