PDB-7prs: Crystal Structure of the B subunit of heat labile enterotoxin LT-...

ID or keywords:

Entry

Database: PDB / ID: 7prs

Title

Crystal Structure of the B subunit of heat labile enterotoxin LT-IIc from Escherichia coli in complex with Sialyl-lacto-N-neotetraose d

Components

Heat-labile enterotoxin IIA, B chain

Keywords

SUGAR BINDING PROTEIN / lectin / ganglioside / heat labile enterotoxin

Function / homology

Type II heat-labile enterotoxin, B subunit / Type II heat-labile enterotoxin, B subunit superfamily / Type II heat-labile enterotoxin , B subunit (LT-IIB) / Enterotoxin / extracellular region / N-acetyl-alpha-neuraminic acid / Heat-labile enterotoxin IIA, B chain

Function and homology information

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Varrot, A.

Funding support

European Union, 1items

Citation

Journal: Glycobiology / Year: 2022
Title: Characterization of the ganglioside recognition profile of Escherichia coli heat-labile enterotoxin LT-IIc.
Authors: Zalem, D. / Juhas, M. / Terrinoni, M. / King-Lyons, N. / Lebens, M. / Varrot, A. / Connell, T.D. / Teneberg, S.

History

Deposition	Sep 22, 2021	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Feb 2, 2022	Provider: repository / Type: Initial release
Revision 1.1	May 4, 2022	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.year / _citation_author.identifier_ORCID
Revision 1.2	Jan 31, 2024	Group: Data collection / Derived calculations / Refinement description Category: atom_type / chem_comp_atom ...atom_type / chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z ..._atom_type.pdbx_N_electrons / _atom_type.pdbx_scat_Z / _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	7prs.cif.gz	376.9 KB	Display	PDBx/mmCIF format
PDB format	pdb7prs.ent.gz		Display	PDB format
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Validation report

Summary document	7prs_validation.pdf.gz	2.8 MB	Display	wwPDB validaton report
Full document	7prs_full_validation.pdf.gz	2.8 MB	Display
Data in XML	7prs_validation.xml.gz	46 KB	Display
Data in CIF	7prs_validation.cif.gz	64.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/pr/7prs ftp://data.pdbj.org/pub/pdb/validation_reports/pr/7prs	HTTPS FTP

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Related structure data

Related structure data	7prpSC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	1md2-d 6ial-1 5dsz-1 5dsz-2 2pmd-2 3per-1 6yme-d 3i1f-1 4qfm-d 4rcz-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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	#69 - Sep 2005 Cholera Toxin similarity (1) #113 - May 2009 Influenza Neuraminidase similarity (1)

Deposited unit

DDD: Heat-labile enterotoxin IIA, B chain

EEE: Heat-labile enterotoxin IIA, B chain

FFF: Heat-labile enterotoxin IIA, B chain

GGG: Heat-labile enterotoxin IIA, B chain

HHH: Heat-labile enterotoxin IIA, B chain

III: Heat-labile enterotoxin IIA, B chain

JJJ: Heat-labile enterotoxin IIA, B chain

KKK: Heat-labile enterotoxin IIA, B chain

LLL: Heat-labile enterotoxin IIA, B chain

MMM: Heat-labile enterotoxin IIA, B chain

hetero molecules

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

1

DDD: Heat-labile enterotoxin IIA, B chain

EEE: Heat-labile enterotoxin IIA, B chain

FFF: Heat-labile enterotoxin IIA, B chain

GGG: Heat-labile enterotoxin IIA, B chain

HHH: Heat-labile enterotoxin IIA, B chain

hetero molecules

defined by author&software
Evidence: homology
60.4 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

III: Heat-labile enterotoxin IIA, B chain

JJJ: Heat-labile enterotoxin IIA, B chain

KKK: Heat-labile enterotoxin IIA, B chain

LLL: Heat-labile enterotoxin IIA, B chain

MMM: Heat-labile enterotoxin IIA, B chain

hetero molecules

defined by author&software
59.6 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	73.090, 121.269, 126.732
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Beg auth comp-ID: GLY / Beg label comp-ID: GLY / End auth comp-ID: HIS / End label comp-ID: HIS / Auth seq-ID: 1 - 99 / Label seq-ID: 1 - 99

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

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Protein , 1 types, 10 molecules DDDEEEFFFGGGHHHIIIJJJKKKLLLMMM

#1: Protein	Heat-labile enterotoxin IIA, B chain / Heat-labile enterotoxin IIc B chain / Heat-labile enterotoxin type II B subunit Mass: 11499.999 Da / Num. of mol.: 10 Source method: isolated from a genetically manipulated source Details: matire protein. Numbering start after cleavge of the peptide signal Source: (gene. exp.) Escherichia coli (E. coli) Gene: LT-IIc1 B, GQM13_12885, HVV37_03950, HVV78_10285, HVW37_13205 Production host: Escherichia coli (E. coli) / Strain (production host): DH5alphaF'KAN / References: UniProt: H6W8F2

#1: Protein

Heat-labile enterotoxin IIA, B chain / Heat-labile enterotoxin IIc B chain / Heat-labile enterotoxin type II B subunit

Mass: 11499.999 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Details: matire protein. Numbering start after cleavge of the peptide signal
Source: (gene. exp.)

Escherichia coli (E. coli)
Gene: LT-IIc1 B, GQM13_12885, HVV37_03950, HVV78_10285, HVW37_13205
Production host:

Escherichia coli (E. coli) / Strain (production host): DH5alphaF'KAN / References: UniProt: H6W8F2

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Sugars , 4 types, 8 molecules

#2: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D- ...

Type: oligosaccharide / Mass: 998.885 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-3DGalpb1-4DGlcpa1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/4,5,4/[a2122h-1a_1-5][a2112h-1b_1-5][a2122h-1b_1-5_2NCC/3=O][Aad21122h-2a_2-6_5NCC/3=O]/1-2-3-2-4/a4-b1_b3-c1_c4-d1_d3-e2	WURCS	PDB2Glycan 1.1.0
[][a-D-Glcp]{[(4+1)][b-D-Galp]{[(3+1)][b-D-GlcpNAc]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}}}	LINUCS	PDB-CARE

#3: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D- ...

Type: oligosaccharide / Mass: 836.744 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-3DGalpb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,4,3/[a2112h-1b_1-5][a2122h-1b_1-5_2NCC/3=O][Aad21122h-2a_2-6_5NCC/3=O]/1-2-1-3/a3-b1_b4-c1_c3-d2	WURCS	PDB2Glycan 1.1.0
[][b-D-Galp]{[(3+1)][b-D-GlcpNAc]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}}	LINUCS	PDB-CARE

#4: Polysaccharide

N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 674.604 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DNeup5Aca2-3DGalpb1-4DGlcpNAcb1-ROH	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/3,3,2/[a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5NCC/3=O]/1-2-3/a4-b1_b3-c2	WURCS	PDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}	LINUCS	PDB-CARE

#6: Sugar

ChemComp-SIA / N-acetyl-alpha-neuraminic acid / N-acetylneuraminic acid / sialic acid / alpha-sialic acid / O-SIALIC ACID

Type: D-saccharide, alpha linking / Mass: 309.270 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₁₁H₁₉NO₉ / Feature type: SUBJECT OF INVESTIGATION

Identifier	Type	Program
DNeup5Aca	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-a-D-neuraminic acid	COMMON NAME	GMML 1.0
a-D-Neup5Ac	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
Neu5Ac	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Non-polymers , 2 types, 620 molecules

#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 616 / 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: 2.45 Å³/Da / Density % sol: 49.8 % / Description: broken cube
Crystal grow	Temperature: 292 K / Method: vapor diffusion, hanging drop Details: 1.5 M LiSO4 100 mM Mes pH 6.5 and soaked in 2.5 M LiSO4 for cryoprotection prior mounting in cryoloop PH range: 6.5

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.97856 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 8, 2021
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→39.9 Å / Num. obs: 76810 / % possible obs: 100 % / Redundancy: 9.8 % / B_iso Wilson estimate: 30.6 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.061 / R_pim(I) all: 0.03 / R_rim(I) all: 0.068 / Net I/σ(I): 19
Reflection shell	Resolution: 2→2.04 Å / Redundancy: 10 % / R_merge(I) obs: 0.645 / Mean I/σ(I) obs: 3.3 / Num. unique obs: 4517 / CC_1/2: 0.934 / R_pim(I) all: 0.314 / R_rim(I) all: 0.718 / % possible all: 99.9

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless	0.7.4	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 7PRP

7prp

Resolution: 2→38.541 Å / Cor.coef. F_o:F_c: 0.963 / Cor.coef. F_o:F_c free: 0.944 / SU B: 7.256 / SU ML: 0.107 / Cross valid method: FREE R-VALUE / ESU R: 0.178 / ESU R Free: 0.16
Details: Hydrogens have been added in their riding positions

	R_factor	Num. reflection	% reflection
R_free	0.2297	4010	5.226 %
R_work	0.1875	72720	-
all	0.19	-	-
obs	-	76730	99.939 %

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: 35.705 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-1.995 Å²	-0 Å²	0 Å²
2-	-	1.588 Å²	-0 Å²
3-	-	-	0.407 Å²

Refinement step

Cycle: LAST / Resolution: 2→38.541 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	7477	0	330	616	8423

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.016	0.013	8007
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.017	7295
X-RAY DIFFRACTION	r_angle_refined_deg	1.772	1.664	10953
X-RAY DIFFRACTION	r_angle_other_deg	1.484	1.599	16845
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.433	5	986
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	35.645	23.681	326
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	11.994	15	1203
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	15.61	15	20
X-RAY DIFFRACTION	r_chiral_restr	0.088	0.2	1155
X-RAY DIFFRACTION	r_gen_planes_refined	0.01	0.02	8891
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1721
X-RAY DIFFRACTION	r_nbd_refined	0.187	0.2	1438
X-RAY DIFFRACTION	r_symmetry_nbd_other	0.187	0.2	6672
X-RAY DIFFRACTION	r_nbtor_refined	0.167	0.2	4032
X-RAY DIFFRACTION	r_symmetry_nbtor_other	0.085	0.2	3651
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.145	0.2	419
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_other	0.012	0.2	1
X-RAY DIFFRACTION	r_symmetry_nbd_refined	0.135	0.2	21
X-RAY DIFFRACTION	r_nbd_other	0.263	0.2	87
X-RAY DIFFRACTION	r_symmetry_xyhbond_nbd_refined	0.189	0.2	16
X-RAY DIFFRACTION	r_xyhbond_nbd_other	0.152	0.2	3
X-RAY DIFFRACTION	r_mcbond_it	2.385	2.478	3965
X-RAY DIFFRACTION	r_mcbond_other	2.376	2.477	3964
X-RAY DIFFRACTION	r_mcangle_it	3.248	3.693	4944
X-RAY DIFFRACTION	r_mcangle_other	3.25	3.694	4945
X-RAY DIFFRACTION	r_scbond_it	3.173	2.99	4042
X-RAY DIFFRACTION	r_scbond_other	3.128	2.986	4027
X-RAY DIFFRACTION	r_scangle_it	4.7	4.356	6009
X-RAY DIFFRACTION	r_scangle_other	4.639	4.35	5986
X-RAY DIFFRACTION	r_lrange_it	6.612	31.726	8795
X-RAY DIFFRACTION	r_lrange_other	6.568	31.503	8729
X-RAY DIFFRACTION	r_ncsr_local_group_1	0.04	0.05	3032
X-RAY DIFFRACTION	r_ncsr_local_group_2	0.045	0.05	2972
X-RAY DIFFRACTION	r_ncsr_local_group_3	0.049	0.05	3010
X-RAY DIFFRACTION	r_ncsr_local_group_4	0.037	0.05	3039
X-RAY DIFFRACTION	r_ncsr_local_group_5	0.064	0.05	2994
X-RAY DIFFRACTION	r_ncsr_local_group_6	0.058	0.05	3025
X-RAY DIFFRACTION	r_ncsr_local_group_7	0.037	0.05	3029
X-RAY DIFFRACTION	r_ncsr_local_group_8	0.06	0.05	3013
X-RAY DIFFRACTION	r_ncsr_local_group_9	0.054	0.05	3016
X-RAY DIFFRACTION	r_ncsr_local_group_10	0.052	0.05	2981
X-RAY DIFFRACTION	r_ncsr_local_group_11	0.052	0.05	3006
X-RAY DIFFRACTION	r_ncsr_local_group_12	0.037	0.05	3028
X-RAY DIFFRACTION	r_ncsr_local_group_13	0.061	0.05	2995
X-RAY DIFFRACTION	r_ncsr_local_group_14	0.063	0.05	3014
X-RAY DIFFRACTION	r_ncsr_local_group_15	0.038	0.05	3025
X-RAY DIFFRACTION	r_ncsr_local_group_16	0.053	0.05	3023
X-RAY DIFFRACTION	r_ncsr_local_group_17	0.049	0.05	3020
X-RAY DIFFRACTION	r_ncsr_local_group_18	0.036	0.05	3029
X-RAY DIFFRACTION	r_ncsr_local_group_19	0.045	0.05	3014
X-RAY DIFFRACTION	r_ncsr_local_group_20	0.064	0.05	3009
X-RAY DIFFRACTION	r_ncsr_local_group_21	0.051	0.05	3038
X-RAY DIFFRACTION	r_ncsr_local_group_22	0.045	0.05	3021
X-RAY DIFFRACTION	r_ncsr_local_group_23	0.061	0.05	3019
X-RAY DIFFRACTION	r_ncsr_local_group_24	0.05	0.05	3029
X-RAY DIFFRACTION	r_ncsr_local_group_25	0.048	0.05	3059
X-RAY DIFFRACTION	r_ncsr_local_group_26	0.066	0.05	3042
X-RAY DIFFRACTION	r_ncsr_local_group_27	0.045	0.05	3076
X-RAY DIFFRACTION	r_ncsr_local_group_28	0.048	0.05	3050
X-RAY DIFFRACTION	r_ncsr_local_group_29	0.061	0.05	3044
X-RAY DIFFRACTION	r_ncsr_local_group_30	0.059	0.05	3039
X-RAY DIFFRACTION	r_ncsr_local_group_31	0.058	0.05	3004
X-RAY DIFFRACTION	r_ncsr_local_group_32	0.059	0.05	3030
X-RAY DIFFRACTION	r_ncsr_local_group_33	0.023	0.05	3042
X-RAY DIFFRACTION	r_ncsr_local_group_34	0.061	0.05	3021
X-RAY DIFFRACTION	r_ncsr_local_group_35	0.051	0.05	3019
X-RAY DIFFRACTION	r_ncsr_local_group_36	0.074	0.05	3034
X-RAY DIFFRACTION	r_ncsr_local_group_37	0.059	0.05	3040
X-RAY DIFFRACTION	r_ncsr_local_group_38	0.05	0.05	3069
X-RAY DIFFRACTION	r_ncsr_local_group_39	0.06	0.05	3062
X-RAY DIFFRACTION	r_ncsr_local_group_40	0.06	0.05	3012
X-RAY DIFFRACTION	r_ncsr_local_group_41	0.056	0.05	3032
X-RAY DIFFRACTION	r_ncsr_local_group_42	0.063	0.05	3023
X-RAY DIFFRACTION	r_ncsr_local_group_43	0.058	0.05	3014
X-RAY DIFFRACTION	r_ncsr_local_group_44	0.053	0.05	3021
X-RAY DIFFRACTION	r_ncsr_local_group_45	0.046	0.05	3053

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)	Weight position
1	1	DDD	X-RAY DIFFRACTION	Local ncs	0.03978	0.05009
1	2	EEE	X-RAY DIFFRACTION	Local ncs	0.03978	0.05009
2	3	DDD	X-RAY DIFFRACTION	Local ncs	0.04514	0.05009
2	4	FFF	X-RAY DIFFRACTION	Local ncs	0.04514	0.05009
3	5	DDD	X-RAY DIFFRACTION	Local ncs	0.0495	0.05009
3	6	GGG	X-RAY DIFFRACTION	Local ncs	0.0495	0.05009
4	7	DDD	X-RAY DIFFRACTION	Local ncs	0.03658	0.05009
4	8	HHH	X-RAY DIFFRACTION	Local ncs	0.03658	0.05009
5	9	DDD	X-RAY DIFFRACTION	Local ncs	0.06417	0.05009
5	10	III	X-RAY DIFFRACTION	Local ncs	0.06417	0.05009
6	11	DDD	X-RAY DIFFRACTION	Local ncs	0.05761	0.05009
6	12	JJJ	X-RAY DIFFRACTION	Local ncs	0.05761	0.05009
7	13	DDD	X-RAY DIFFRACTION	Local ncs	0.03701	0.05009
7	14	KKK	X-RAY DIFFRACTION	Local ncs	0.03701	0.05009
8	15	DDD	X-RAY DIFFRACTION	Local ncs	0.06004	0.05009
8	16	LLL	X-RAY DIFFRACTION	Local ncs	0.06004	0.05009
9	17	DDD	X-RAY DIFFRACTION	Local ncs	0.05362	0.05009
9	18	MMM	X-RAY DIFFRACTION	Local ncs	0.05362	0.05009
10	19	EEE	X-RAY DIFFRACTION	Local ncs	0.05152	0.05009
10	20	FFF	X-RAY DIFFRACTION	Local ncs	0.05152	0.05009
11	21	EEE	X-RAY DIFFRACTION	Local ncs	0.05155	0.05009
11	22	GGG	X-RAY DIFFRACTION	Local ncs	0.05155	0.05009
12	23	EEE	X-RAY DIFFRACTION	Local ncs	0.03711	0.05009
12	24	HHH	X-RAY DIFFRACTION	Local ncs	0.03711	0.05009
13	25	EEE	X-RAY DIFFRACTION	Local ncs	0.06088	0.05009
13	26	III	X-RAY DIFFRACTION	Local ncs	0.06088	0.05009
14	27	EEE	X-RAY DIFFRACTION	Local ncs	0.06281	0.05009
14	28	JJJ	X-RAY DIFFRACTION	Local ncs	0.06281	0.05009
15	29	EEE	X-RAY DIFFRACTION	Local ncs	0.0381	0.05009
15	30	KKK	X-RAY DIFFRACTION	Local ncs	0.0381	0.05009
16	31	EEE	X-RAY DIFFRACTION	Local ncs	0.05338	0.05009
16	32	LLL	X-RAY DIFFRACTION	Local ncs	0.05338	0.05009
17	33	EEE	X-RAY DIFFRACTION	Local ncs	0.04901	0.05009
17	34	MMM	X-RAY DIFFRACTION	Local ncs	0.04901	0.05009
18	35	FFF	X-RAY DIFFRACTION	Local ncs	0.03595	0.05009
18	36	GGG	X-RAY DIFFRACTION	Local ncs	0.03595	0.05009
19	37	FFF	X-RAY DIFFRACTION	Local ncs	0.04519	0.05009
19	38	HHH	X-RAY DIFFRACTION	Local ncs	0.04519	0.05009
20	39	FFF	X-RAY DIFFRACTION	Local ncs	0.06421	0.05009
20	40	III	X-RAY DIFFRACTION	Local ncs	0.06421	0.05009
21	41	FFF	X-RAY DIFFRACTION	Local ncs	0.05069	0.05009
21	42	JJJ	X-RAY DIFFRACTION	Local ncs	0.05069	0.05009
22	43	FFF	X-RAY DIFFRACTION	Local ncs	0.04507	0.05009
22	44	KKK	X-RAY DIFFRACTION	Local ncs	0.04507	0.05009
23	45	FFF	X-RAY DIFFRACTION	Local ncs	0.06062	0.05009
23	46	LLL	X-RAY DIFFRACTION	Local ncs	0.06062	0.05009
24	47	FFF	X-RAY DIFFRACTION	Local ncs	0.04971	0.05009
24	48	MMM	X-RAY DIFFRACTION	Local ncs	0.04971	0.05009
25	49	GGG	X-RAY DIFFRACTION	Local ncs	0.04815	0.05009
25	50	HHH	X-RAY DIFFRACTION	Local ncs	0.04815	0.05009
26	51	GGG	X-RAY DIFFRACTION	Local ncs	0.0662	0.05009
26	52	III	X-RAY DIFFRACTION	Local ncs	0.0662	0.05009
27	53	GGG	X-RAY DIFFRACTION	Local ncs	0.04516	0.05009
27	54	JJJ	X-RAY DIFFRACTION	Local ncs	0.04516	0.05009
28	55	GGG	X-RAY DIFFRACTION	Local ncs	0.0478	0.05009
28	56	KKK	X-RAY DIFFRACTION	Local ncs	0.0478	0.05009
29	57	GGG	X-RAY DIFFRACTION	Local ncs	0.06149	0.05009
29	58	LLL	X-RAY DIFFRACTION	Local ncs	0.06149	0.05009
30	59	GGG	X-RAY DIFFRACTION	Local ncs	0.05935	0.05009
30	60	MMM	X-RAY DIFFRACTION	Local ncs	0.05935	0.05009
31	61	HHH	X-RAY DIFFRACTION	Local ncs	0.05848	0.05009
31	62	III	X-RAY DIFFRACTION	Local ncs	0.05848	0.05009
32	63	HHH	X-RAY DIFFRACTION	Local ncs	0.05862	0.05009
32	64	JJJ	X-RAY DIFFRACTION	Local ncs	0.05862	0.05009
33	65	HHH	X-RAY DIFFRACTION	Local ncs	0.02268	0.05009
33	66	KKK	X-RAY DIFFRACTION	Local ncs	0.02268	0.05009
34	67	HHH	X-RAY DIFFRACTION	Local ncs	0.06095	0.05009
34	68	LLL	X-RAY DIFFRACTION	Local ncs	0.06095	0.05009
35	69	HHH	X-RAY DIFFRACTION	Local ncs	0.05128	0.05009
35	70	MMM	X-RAY DIFFRACTION	Local ncs	0.05128	0.05009
36	71	III	X-RAY DIFFRACTION	Local ncs	0.07357	0.05009
36	72	JJJ	X-RAY DIFFRACTION	Local ncs	0.07357	0.05009
37	73	III	X-RAY DIFFRACTION	Local ncs	0.05895	0.05009
37	74	KKK	X-RAY DIFFRACTION	Local ncs	0.05895	0.05009
38	75	III	X-RAY DIFFRACTION	Local ncs	0.05036	0.0501
38	76	LLL	X-RAY DIFFRACTION	Local ncs	0.05036	0.0501
39	77	III	X-RAY DIFFRACTION	Local ncs	0.06048	0.05009
39	78	MMM	X-RAY DIFFRACTION	Local ncs	0.06048	0.05009
40	79	JJJ	X-RAY DIFFRACTION	Local ncs	0.06011	0.05009
40	80	KKK	X-RAY DIFFRACTION	Local ncs	0.06011	0.05009
41	81	JJJ	X-RAY DIFFRACTION	Local ncs	0.05567	0.05009
41	82	LLL	X-RAY DIFFRACTION	Local ncs	0.05567	0.05009
42	83	JJJ	X-RAY DIFFRACTION	Local ncs	0.06279	0.05009
42	84	MMM	X-RAY DIFFRACTION	Local ncs	0.06279	0.05009
43	85	KKK	X-RAY DIFFRACTION	Local ncs	0.05844	0.05009
43	86	LLL	X-RAY DIFFRACTION	Local ncs	0.05844	0.05009
44	87	KKK	X-RAY DIFFRACTION	Local ncs	0.05271	0.05009
44	88	MMM	X-RAY DIFFRACTION	Local ncs	0.05271	0.05009
45	89	LLL	X-RAY DIFFRACTION	Local ncs	0.04619	0.0501
45	90	MMM	X-RAY DIFFRACTION	Local ncs	0.04619	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 (%)
2-2.052	0.272	304	0.236	5286	X-RAY DIFFRACTION	99.9106
2.052-2.108	0.251	302	0.207	5156	X-RAY DIFFRACTION	99.9634
2.108-2.169	0.228	268	0.192	5037	X-RAY DIFFRACTION	99.9435
2.169-2.235	0.244	249	0.179	4901	X-RAY DIFFRACTION	100
2.235-2.308	0.213	252	0.175	4753	X-RAY DIFFRACTION	99.9601
2.308-2.389	0.22	267	0.177	4583	X-RAY DIFFRACTION	100
2.389-2.479	0.217	244	0.179	4440	X-RAY DIFFRACTION	99.9787
2.479-2.58	0.263	237	0.177	4291	X-RAY DIFFRACTION	100
2.58-2.694	0.228	222	0.19	4114	X-RAY DIFFRACTION	99.9309
2.694-2.825	0.26	231	0.195	3911	X-RAY DIFFRACTION	99.9759
2.825-2.977	0.235	204	0.191	3750	X-RAY DIFFRACTION	100
2.977-3.156	0.25	207	0.208	3559	X-RAY DIFFRACTION	99.9734
3.156-3.373	0.233	200	0.195	3335	X-RAY DIFFRACTION	99.9435
3.373-3.641	0.217	168	0.182	3128	X-RAY DIFFRACTION	99.9697
3.641-3.985	0.219	170	0.176	2875	X-RAY DIFFRACTION	99.9344
3.985-4.45	0.183	160	0.145	2625	X-RAY DIFFRACTION	99.9641
4.45-5.128	0.174	97	0.148	2370	X-RAY DIFFRACTION	100
5.128-6.254	0.271	117	0.219	2004	X-RAY DIFFRACTION	99.9058
6.254-8.738	0.268	66	0.233	1620	X-RAY DIFFRACTION	99.8815
8.738-38.541	0.265	45	0.25	982	X-RAY DIFFRACTION	99.4192

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	0.8853	0.0188	-0.1881	0.4536	-0.0952	0.6903	0.0703	-0.1122	0.1766	0.0142	-0.0019	0.1115	-0.0572	0.0862	-0.0684	0.1073	-0.0106	0.0265	0.0929	-0.0496	0.1367	96.4227	77.0093	29.2334
2	0.8064	0.2307	-0.2588	0.6127	0.1451	0.5479	-0.0819	0.2792	0.1363	0.0035	0.117	0.0755	-0.0772	-0.0054	-0.0351	0.1025	-0.0339	-0.032	0.1796	0.0475	0.0671	96.4367	72.7864	8.7782
3	0.2713	0.4112	0.2149	1.2853	0.1862	0.709	-0.0972	0.2222	-0.1322	-0.0954	0.1811	-0.0069	-0.0313	0.0129	-0.0839	0.0495	-0.0927	0.0522	0.2875	-0.1791	0.1338	96.4059	52.0973	6.3075
4	0.6656	0.6458	0.1759	0.804	-0.0586	0.6753	0.0405	0.0454	-0.3417	0.0272	0.0797	-0.1867	-0.0016	-0.0519	-0.1202	0.0438	-0.0084	-0.0184	0.0127	-0.0167	0.3601	96.5095	42.9912	25.4788
5	0.4914	0.3072	-0.3927	0.7408	-0.1138	0.5094	0.0817	-0.186	-0.0975	0.0645	-0.0983	-0.0077	-0.0507	0.0356	0.0166	0.0967	-0.0353	-0.0015	0.1985	0.0606	0.0849	96.4017	58.5955	39.7173
6	0.4771	0.2042	-0.0484	0.4697	0.2883	0.9918	-0.0941	0.0784	0.2707	-0.0289	0.0472	0.0711	-0.0816	0.0292	0.0469	0.0954	-0.0058	-0.0404	0.0598	0.0727	0.1983	60.1492	78.1012	16.9577
7	0.223	-0.0268	0.1706	0.5904	0.0601	0.7754	-0.0931	0.1879	0.0646	-0.071	0.0017	-0.0287	0.0039	0.0102	0.0915	0.1102	-0.057	-0.0054	0.2214	0.0519	0.0256	59.6645	61.9628	3.4799
8	0.2281	0.1631	0.1169	0.7227	-0.3076	0.7337	-0.0941	0.0677	-0.1228	-0.0951	0.0305	-0.0408	0.0941	-0.0049	0.0637	0.1286	-0.0311	0.07	0.0838	-0.0312	0.1561	59.8783	44.0243	14.8982
9	0.4832	0.4066	-0.0172	0.7476	0.2727	0.4174	-0.0514	-0.1587	-0.1317	0.0234	-0.0198	-0.0113	0.0794	-0.0013	0.0712	0.118	0.0251	0.045	0.1284	0.0779	0.0967	60.1739	49.3078	35.428
10	0.4419	0.0279	-0.2292	0.6064	-0.1795	0.5742	-0.0202	-0.1328	0.1056	0.0553	-0.0182	0.0285	-0.0011	0.0414	0.0384	0.1047	0.0237	0.0027	0.1285	-0.0302	0.1099	60.3112	70.5007	36.7191

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	ALL	DDD	1 - 99
2	X-RAY DIFFRACTION	2	ALL	EEE	1 - 99
3	X-RAY DIFFRACTION	3	ALL	FFF	1 - 99
4	X-RAY DIFFRACTION	4	ALL	GGG	1 - 99
5	X-RAY DIFFRACTION	5	ALL	HHH	1 - 99
6	X-RAY DIFFRACTION	6	ALL	III	1 - 99
7	X-RAY DIFFRACTION	7	ALL	JJJ	1 - 99
8	X-RAY DIFFRACTION	8	ALL	KKK	1 - 99
9	X-RAY DIFFRACTION	9	ALL	LLL	1 - 99
10	X-RAY DIFFRACTION	10	ALL	MMM	1 - 99

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