PDB-3f65: The F4 fimbrial chaperone FaeE does not self-cap its interactive ...

ID or keywords:

Entry

Database: PDB / ID: 3f65

Title

The F4 fimbrial chaperone FaeE does not self-cap its interactive surfaces

Components

Chaperone protein faeE

Keywords

CHAPERONE / immunoglobulin-like fold / Cell projection /

Fimbrium /

Immunoglobulin domain /

Periplasm /

Plasmid

Function / homology

Function and homology information

chaperone-mediated protein folding / cell wall organization / outer membrane-bounded periplasmic space
Similarity search - Function

Biological species

Escherichia coli (E. coli)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.29 Å

Authors

Van Molle, I. / Moonens, K. / Buts, L. / Garcia-Pino, A. / Wyns, L. / De Greve, H. / Bouckaert, J.

Citation

Journal: Acta Crystallogr.,Sect.D / Year: 2009
Title: The F4 fimbrial chaperone FaeE is stable as a monomer that does not require self-capping of its pilin-interactive surfaces
Authors: Van Molle, I. / Moonens, K. / Buts, L. / Garcia-Pino, A. / Panjikar, S. / Wyns, L. / De Greve, H. / Bouckaert, J.

History

Deposition	Nov 5, 2008	Deposition site: RCSB / Processing site: PDBJ
Revision 1.0	May 19, 2009	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Version format compliance
Revision 1.2	Nov 10, 2021	Group: Database references / Derived calculations / Category: database_2 / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.3	Nov 1, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3f65.cif.gz	573.6 KB	Display	PDBx/mmCIF format
PDB format	pdb3f65.ent.gz	474.5 KB	Display	PDB format
PDBx/mmJSON format	3f65.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/f6/3f65 ftp://data.pdbj.org/pub/pdb/validation_reports/f6/3f65	HTTPS FTP

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Related structure data

Related structure data	3f6iSC 3f6lC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	4ht6-d 3f6i-1 6rc2-d 2yho-1 6rc5-d 6rbx-d 6m2c-2 4zn3-d 1ovz-1 5zbu-1 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

3f6iSC

3f6lC

S: Starting model for refinement

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#32 - Aug 2002 Chaperones similarity (1)

Deposited unit

A: Chaperone protein faeE

B: Chaperone protein faeE

C: Chaperone protein faeE

D: Chaperone protein faeE

E: Chaperone protein faeE

F: Chaperone protein faeE

G: Chaperone protein faeE

H: Chaperone protein faeE

hetero molecules

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

1

A: Chaperone protein faeE

hetero molecules

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

2

B: Chaperone protein faeE

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

3

C: Chaperone protein faeE

hetero molecules

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

4

D: Chaperone protein faeE

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

5

E: Chaperone protein faeE

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

6

F: Chaperone protein faeE

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

7

G: Chaperone protein faeE

hetero molecules

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

8

H: Chaperone protein faeE

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

Unit cell

Length a, b, c (Å)	195.689, 78.491, 184.567
Angle α, β, γ (deg.)	90.00, 102.15, 90.00
Int Tables number	5
Space group name H-M	C121

#1: Protein	Chaperone protein faeE / Mass: 24801.221 Da / Num. of mol.: 8 / Mutation: K15E Source method: isolated from a genetically manipulated source Details: araBAD promotor was replaced by T7 promotor / Source: (gene. exp.) Escherichia coli (E. coli) / Gene: faeE / Plasmid: pHD163 / Production host: Escherichia coli (E. coli) / Strain (production host): C43(DE3) / References: UniProt: P25401
#2: Chemical	ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol Mass: 118.174 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₆H₁₄O₂ / Comment: precipitant*YM
#3: Chemical	ChemComp-PO4 / PHOSPHATE ION / Phosphate Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO₄
#4: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 299 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.49 Å³/Da / Density % sol: 64.78 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID14-1 / Wavelength: 0.933 Å
Detector	Type: ADSC QUANTUM 210 / Detector: CCD / Date: Dec 11, 2004
Radiation	Monochromator: graphite / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.933 Å / Relative weight: 1
Reflection	Resolution: 2.29→49.8532 Å / Num. all: 122618 / Num. obs: 122618 / % possible obs: 99.5 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 5.2 % / B_iso Wilson estimate: 50.375 Å² / R_merge(I) obs: 0.083 / Net I/σ(I): 14.56
Reflection shell	Resolution: 2.3→2.4 Å / Redundancy: 4 % / R_merge(I) obs: 0.39 / Mean I/σ(I) obs: 3.7 / Num. unique all: 11697 / % possible all: 95.6

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Processing

Software

Name	Version	Classification
ADSC	Quantum	data collection
PHASER		phasing
PHENIX		refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 3F6I

3f6i

Resolution: 2.29→49.853 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.816 / Isotropic thermal model: isotropic / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.26	6154	5.02 %	random 5% of reflections
R_work	0.224	116426	-	-
all	-	122580	-	-
obs	-	122580	99.3 %	-

Solvent computation

B_sol: 69.285 Å² / k_sol: 0.306 e/Å³

Displacement parameters

B_iso max: 201.59 Å² / B_iso mean: 64.938 Å² / B_iso min: 20 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.431 Å²	0 Å²	-1.358 Å²
2-	-	-0.331 Å²	-0 Å²
3-	-	-	0.762 Å²

Refinement step

Cycle: LAST / Resolution: 2.29→49.853 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11097	0	5	323	11425

Refine LS restraints

Refine-ID	Type	Dev ideal	Weight
X-RAY DIFFRACTION	f_angle_d	0.653	1
X-RAY DIFFRACTION	f_bond_d	0.004	1
X-RAY DIFFRACTION	f_chiral_restr	0.053	1
X-RAY DIFFRACTION	f_dihedral_angle_d	10.673	1
X-RAY DIFFRACTION	f_plane_restr	0.002	1
X-RAY DIFFRACTION	f_nbd_refined	4.076	1

LS refinement shell

Resolution (Å)	R_factor R_work	Num. reflection R_work	Refine-ID	Total num. of bins used	% reflection obs (%)
2.29-2.293	0.236	118	X-RAY DIFFRACTION	233	22
2.293-2.297	0.234	227	X-RAY DIFFRACTION	233	44
2.297-2.3	0.252	408	X-RAY DIFFRACTION	233	77
2.3-2.303	0.248	502	X-RAY DIFFRACTION	233	94
2.303-2.307	0.244	501	X-RAY DIFFRACTION	233	94
2.307-2.31	0.235	458	X-RAY DIFFRACTION	233	92
2.31-2.314	0.226	473	X-RAY DIFFRACTION	233	95
2.314-2.317	0.257	534	X-RAY DIFFRACTION	233	94
2.317-2.32	0.226	476	X-RAY DIFFRACTION	233	95
2.32-2.324	0.248	471	X-RAY DIFFRACTION	233	95
2.324-2.327	0.248	523	X-RAY DIFFRACTION	233	94
2.327-2.331	0.244	525	X-RAY DIFFRACTION	233	94
2.331-2.334	0.243	498	X-RAY DIFFRACTION	233	94
2.334-2.338	0.23	458	X-RAY DIFFRACTION	233	94
2.338-2.342	0.237	523	X-RAY DIFFRACTION	233	95
2.342-2.345	0.24	512	X-RAY DIFFRACTION	233	95
2.345-2.349	0.256	499	X-RAY DIFFRACTION	233	96
2.349-2.352	0.236	479	X-RAY DIFFRACTION	233	95
2.352-2.356	0.236	502	X-RAY DIFFRACTION	233	95
2.356-2.36	0.233	498	X-RAY DIFFRACTION	233	97
2.36-2.363	0.226	537	X-RAY DIFFRACTION	233	95
2.363-2.367	0.224	471	X-RAY DIFFRACTION	233	95
2.367-2.371	0.223	508	X-RAY DIFFRACTION	233	95
2.371-2.375	0.232	504	X-RAY DIFFRACTION	233	94
2.375-2.378	0.248	500	X-RAY DIFFRACTION	233	96
2.378-2.382	0.234	502	X-RAY DIFFRACTION	233	96
2.382-2.386	0.253	532	X-RAY DIFFRACTION	233	96
2.386-2.39	0.227	513	X-RAY DIFFRACTION	233	95
2.39-2.394	0.221	510	X-RAY DIFFRACTION	233	95
2.394-2.398	0.226	457	X-RAY DIFFRACTION	233	96
2.398-2.402	0.248	497	X-RAY DIFFRACTION	233	94
2.402-2.406	0.225	493	X-RAY DIFFRACTION	233	96
2.406-2.41	0.209	454	X-RAY DIFFRACTION	233	93
2.41-2.414	0.232	516	X-RAY DIFFRACTION	233	95
2.414-2.418	0.217	513	X-RAY DIFFRACTION	233	94
2.418-2.422	0.219	490	X-RAY DIFFRACTION	233	94
2.422-2.426	0.217	469	X-RAY DIFFRACTION	233	94
2.426-2.43	0.221	523	X-RAY DIFFRACTION	233	94
2.43-2.434	0.219	512	X-RAY DIFFRACTION	233	96
2.434-2.439	0.211	509	X-RAY DIFFRACTION	233	95
2.439-2.443	0.222	505	X-RAY DIFFRACTION	233	96
2.443-2.447	0.229	526	X-RAY DIFFRACTION	233	94
2.447-2.451	0.216	511	X-RAY DIFFRACTION	233	96
2.451-2.456	0.233	476	X-RAY DIFFRACTION	233	94
2.456-2.46	0.224	483	X-RAY DIFFRACTION	233	94
2.46-2.464	0.221	494	X-RAY DIFFRACTION	233	93
2.464-2.469	0.22	505	X-RAY DIFFRACTION	233	95
2.469-2.473	0.226	480	X-RAY DIFFRACTION	233	95
2.473-2.478	0.216	491	X-RAY DIFFRACTION	233	96
2.478-2.482	0.211	490	X-RAY DIFFRACTION	233	95
2.482-2.487	0.204	501	X-RAY DIFFRACTION	233	97
2.487-2.491	0.221	518	X-RAY DIFFRACTION	233	95
2.491-2.496	0.215	487	X-RAY DIFFRACTION	233	95
2.496-2.501	0.21	514	X-RAY DIFFRACTION	233	97
2.501-2.505	0.22	521	X-RAY DIFFRACTION	233	95
2.505-2.51	0.231	571	X-RAY DIFFRACTION	233	96
2.51-2.515	0.218	449	X-RAY DIFFRACTION	233	95
2.515-2.52	0.219	497	X-RAY DIFFRACTION	233	96
2.52-2.524	0.213	514	X-RAY DIFFRACTION	233	96
2.524-2.529	0.218	502	X-RAY DIFFRACTION	233	95
2.529-2.534	0.229	498	X-RAY DIFFRACTION	233	96
2.534-2.539	0.222	498	X-RAY DIFFRACTION	233	94
2.539-2.544	0.236	477	X-RAY DIFFRACTION	233	94
2.544-2.549	0.228	520	X-RAY DIFFRACTION	233	95
2.549-2.554	0.239	492	X-RAY DIFFRACTION	233	94
2.554-2.559	0.24	481	X-RAY DIFFRACTION	233	95
2.559-2.564	0.24	513	X-RAY DIFFRACTION	233	95
2.564-2.569	0.217	514	X-RAY DIFFRACTION	233	96
2.569-2.575	0.24	510	X-RAY DIFFRACTION	233	96
2.575-2.58	0.25	485	X-RAY DIFFRACTION	233	92
2.58-2.585	0.223	468	X-RAY DIFFRACTION	233	94
2.585-2.591	0.234	496	X-RAY DIFFRACTION	233	95
2.591-2.596	0.242	514	X-RAY DIFFRACTION	233	94
2.596-2.601	0.252	515	X-RAY DIFFRACTION	233	94
2.601-2.607	0.245	490	X-RAY DIFFRACTION	233	94
2.607-2.612	0.247	489	X-RAY DIFFRACTION	233	96
2.612-2.618	0.247	521	X-RAY DIFFRACTION	233	95
2.618-2.624	0.241	493	X-RAY DIFFRACTION	233	94
2.624-2.629	0.24	519	X-RAY DIFFRACTION	233	95
2.629-2.635	0.252	496	X-RAY DIFFRACTION	233	94
2.635-2.641	0.251	526	X-RAY DIFFRACTION	233	95
2.641-2.646	0.238	467	X-RAY DIFFRACTION	233	96
2.646-2.652	0.215	480	X-RAY DIFFRACTION	233	95
2.652-2.658	0.258	494	X-RAY DIFFRACTION	233	94
2.658-2.664	0.249	484	X-RAY DIFFRACTION	233	95
2.664-2.67	0.259	508	X-RAY DIFFRACTION	233	95
2.67-2.676	0.245	531	X-RAY DIFFRACTION	233	95
2.676-2.682	0.242	473	X-RAY DIFFRACTION	233	95
2.682-2.689	0.239	535	X-RAY DIFFRACTION	233	95
2.689-2.695	0.248	507	X-RAY DIFFRACTION	233	94
2.695-2.701	0.229	498	X-RAY DIFFRACTION	233	95
2.701-2.707	0.238	492	X-RAY DIFFRACTION	233	95
2.707-2.714	0.237	512	X-RAY DIFFRACTION	233	95
2.714-2.72	0.251	477	X-RAY DIFFRACTION	233	95
2.72-2.727	0.232	496	X-RAY DIFFRACTION	233	96
2.727-2.734	0.246	525	X-RAY DIFFRACTION	233	95
2.734-2.74	0.236	479	X-RAY DIFFRACTION	233	95
2.74-2.747	0.242	481	X-RAY DIFFRACTION	233	94
2.747-2.754	0.238	522	X-RAY DIFFRACTION	233	95
2.754-2.761	0.234	508	X-RAY DIFFRACTION	233	95
2.761-2.768	0.252	486	X-RAY DIFFRACTION	233	94
2.768-2.775	0.235	530	X-RAY DIFFRACTION	233	94
2.775-2.782	0.216	480	X-RAY DIFFRACTION	233	95
2.782-2.789	0.238	499	X-RAY DIFFRACTION	233	95
2.789-2.796	0.225	524	X-RAY DIFFRACTION	233	95
2.796-2.804	0.22	490	X-RAY DIFFRACTION	233	94
2.804-2.811	0.248	488	X-RAY DIFFRACTION	233	94
2.811-2.818	0.243	483	X-RAY DIFFRACTION	233	95
2.818-2.826	0.227	505	X-RAY DIFFRACTION	233	94
2.826-2.834	0.23	506	X-RAY DIFFRACTION	233	95
2.834-2.841	0.238	505	X-RAY DIFFRACTION	233	94
2.841-2.849	0.22	503	X-RAY DIFFRACTION	233	95
2.849-2.857	0.205	480	X-RAY DIFFRACTION	233	95
2.857-2.865	0.24	482	X-RAY DIFFRACTION	233	95
2.865-2.873	0.234	515	X-RAY DIFFRACTION	233	95
2.873-2.881	0.24	506	X-RAY DIFFRACTION	233	94
2.881-2.889	0.228	518	X-RAY DIFFRACTION	233	95
2.889-2.898	0.247	489	X-RAY DIFFRACTION	233	96
2.898-2.906	0.233	497	X-RAY DIFFRACTION	233	95
2.906-2.915	0.225	523	X-RAY DIFFRACTION	233	95
2.915-2.924	0.221	491	X-RAY DIFFRACTION	233	96
2.924-2.932	0.236	537	X-RAY DIFFRACTION	233	96
2.932-2.941	0.234	475	X-RAY DIFFRACTION	233	94
2.941-2.95	0.234	485	X-RAY DIFFRACTION	233	95
2.95-2.959	0.239	504	X-RAY DIFFRACTION	233	95
2.959-2.968	0.224	487	X-RAY DIFFRACTION	233	95
2.968-2.978	0.225	508	X-RAY DIFFRACTION	233	94
2.978-2.987	0.224	506	X-RAY DIFFRACTION	233	95
2.987-2.997	0.226	519	X-RAY DIFFRACTION	233	94
2.997-3.006	0.228	494	X-RAY DIFFRACTION	233	95
3.006-3.016	0.236	512	X-RAY DIFFRACTION	233	95
3.016-3.026	0.238	517	X-RAY DIFFRACTION	233	96
3.026-3.036	0.229	477	X-RAY DIFFRACTION	233	95
3.036-3.046	0.228	486	X-RAY DIFFRACTION	233	95
3.046-3.056	0.242	502	X-RAY DIFFRACTION	233	95
3.056-3.067	0.237	513	X-RAY DIFFRACTION	233	93
3.067-3.078	0.219	481	X-RAY DIFFRACTION	233	96
3.078-3.088	0.213	511	X-RAY DIFFRACTION	233	95
3.088-3.099	0.227	508	X-RAY DIFFRACTION	233	95
3.099-3.11	0.226	505	X-RAY DIFFRACTION	233	94
3.11-3.122	0.214	504	X-RAY DIFFRACTION	233	94
3.122-3.133	0.232	504	X-RAY DIFFRACTION	233	95
3.133-3.145	0.219	504	X-RAY DIFFRACTION	233	95
3.145-3.156	0.22	472	X-RAY DIFFRACTION	233	95
3.156-3.168	0.219	505	X-RAY DIFFRACTION	233	95
3.168-3.18	0.23	547	X-RAY DIFFRACTION	233	95
3.18-3.193	0.213	501	X-RAY DIFFRACTION	233	95
3.193-3.205	0.225	458	X-RAY DIFFRACTION	233	94
3.205-3.218	0.213	524	X-RAY DIFFRACTION	233	96
3.218-3.23	0.219	493	X-RAY DIFFRACTION	233	95
3.23-3.244	0.228	508	X-RAY DIFFRACTION	233	94
3.244-3.257	0.214	514	X-RAY DIFFRACTION	233	96
3.257-3.27	0.219	514	X-RAY DIFFRACTION	233	95
3.27-3.284	0.22	514	X-RAY DIFFRACTION	233	95
3.284-3.298	0.224	482	X-RAY DIFFRACTION	233	95
3.298-3.312	0.242	484	X-RAY DIFFRACTION	233	95
3.312-3.327	0.218	528	X-RAY DIFFRACTION	233	96
3.327-3.342	0.21	490	X-RAY DIFFRACTION	233	96
3.342-3.356	0.219	497	X-RAY DIFFRACTION	233	95
3.356-3.372	0.22	517	X-RAY DIFFRACTION	233	95
3.372-3.387	0.21	502	X-RAY DIFFRACTION	233	94
3.387-3.403	0.225	551	X-RAY DIFFRACTION	233	95
3.403-3.419	0.226	472	X-RAY DIFFRACTION	233	97
3.419-3.436	0.216	501	X-RAY DIFFRACTION	233	96
3.436-3.452	0.212	489	X-RAY DIFFRACTION	233	96
3.452-3.47	0.212	483	X-RAY DIFFRACTION	233	93
3.47-3.487	0.209	541	X-RAY DIFFRACTION	233	95
3.487-3.505	0.203	482	X-RAY DIFFRACTION	233	96
3.505-3.523	0.215	523	X-RAY DIFFRACTION	233	95
3.523-3.541	0.208	508	X-RAY DIFFRACTION	233	96
3.541-3.56	0.225	517	X-RAY DIFFRACTION	233	97
3.56-3.58	0.2	491	X-RAY DIFFRACTION	233	95
3.58-3.599	0.204	528	X-RAY DIFFRACTION	233	98
3.599-3.62	0.206	493	X-RAY DIFFRACTION	233	96
3.62-3.64	0.204	529	X-RAY DIFFRACTION	233	94
3.64-3.661	0.199	489	X-RAY DIFFRACTION	233	96
3.661-3.683	0.217	478	X-RAY DIFFRACTION	233	95
3.683-3.705	0.213	522	X-RAY DIFFRACTION	233	93
3.705-3.728	0.202	510	X-RAY DIFFRACTION	233	96
3.728-3.751	0.204	515	X-RAY DIFFRACTION	233	95
3.751-3.775	0.191	502	X-RAY DIFFRACTION	233	96
3.775-3.8	0.199	503	X-RAY DIFFRACTION	233	94
3.8-3.825	0.22	468	X-RAY DIFFRACTION	233	96
3.825-3.851	0.204	539	X-RAY DIFFRACTION	233	96
3.851-3.877	0.195	500	X-RAY DIFFRACTION	233	95
3.877-3.905	0.209	528	X-RAY DIFFRACTION	233	95
3.905-3.933	0.192	503	X-RAY DIFFRACTION	233	94
3.933-3.961	0.197	473	X-RAY DIFFRACTION	233	95
3.961-3.991	0.197	525	X-RAY DIFFRACTION	233	96
3.991-4.022	0.19	494	X-RAY DIFFRACTION	233	94
4.022-4.054	0.186	527	X-RAY DIFFRACTION	233	95
4.054-4.086	0.192	479	X-RAY DIFFRACTION	233	95
4.086-4.12	0.18	515	X-RAY DIFFRACTION	233	94
4.12-4.155	0.205	496	X-RAY DIFFRACTION	233	95
4.155-4.191	0.19	506	X-RAY DIFFRACTION	233	96
4.191-4.228	0.181	504	X-RAY DIFFRACTION	233	95
4.228-4.267	0.181	500	X-RAY DIFFRACTION	233	94
4.267-4.307	0.19	502	X-RAY DIFFRACTION	233	96
4.307-4.349	0.166	545	X-RAY DIFFRACTION	233	98
4.349-4.393	0.166	522	X-RAY DIFFRACTION	233	94
4.393-4.438	0.172	459	X-RAY DIFFRACTION	233	95
4.438-4.485	0.179	517	X-RAY DIFFRACTION	233	95
4.485-4.534	0.18	502	X-RAY DIFFRACTION	233	95
4.534-4.586	0.176	534	X-RAY DIFFRACTION	233	96
4.586-4.64	0.181	514	X-RAY DIFFRACTION	233	94
4.64-4.696	0.19	480	X-RAY DIFFRACTION	233	96
4.696-4.756	0.177	520	X-RAY DIFFRACTION	233	95
4.756-4.818	0.184	496	X-RAY DIFFRACTION	233	95
4.818-4.884	0.166	513	X-RAY DIFFRACTION	233	96
4.884-4.954	0.178	516	X-RAY DIFFRACTION	233	95
4.954-5.028	0.184	517	X-RAY DIFFRACTION	233	96
5.028-5.106	0.191	499	X-RAY DIFFRACTION	233	94
5.106-5.19	0.181	510	X-RAY DIFFRACTION	233	95
5.19-5.279	0.179	538	X-RAY DIFFRACTION	233	95
5.279-5.375	0.197	472	X-RAY DIFFRACTION	233	96
5.375-5.478	0.204	531	X-RAY DIFFRACTION	233	95
5.478-5.59	0.215	524	X-RAY DIFFRACTION	233	95
5.59-5.712	0.218	483	X-RAY DIFFRACTION	233	95
5.712-5.844	0.227	523	X-RAY DIFFRACTION	233	96
5.844-5.99	0.223	513	X-RAY DIFFRACTION	233	97
5.99-6.152	0.26	521	X-RAY DIFFRACTION	233	96
6.152-6.332	0.232	499	X-RAY DIFFRACTION	233	95
6.332-6.536	0.241	528	X-RAY DIFFRACTION	233	93
6.536-6.77	0.247	485	X-RAY DIFFRACTION	233	95
6.77-7.04	0.256	532	X-RAY DIFFRACTION	233	95
7.04-7.359	0.245	509	X-RAY DIFFRACTION	233	96
7.359-7.746	0.254	531	X-RAY DIFFRACTION	233	95
7.746-8.229	0.227	502	X-RAY DIFFRACTION	233	93
8.229-8.861	0.259	526	X-RAY DIFFRACTION	233	96
8.861-9.747	0.223	512	X-RAY DIFFRACTION	233	94
9.747-11.144	0.217	514	X-RAY DIFFRACTION	233	93
11.144-13.989	0.221	524	X-RAY DIFFRACTION	233	93
13.989-49.865	0.295	526	X-RAY DIFFRACTION	233	90

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	0.3152	0.6549	0.2466	1.9328	0.2536	0.5211	0.0366	-0.0608	0.0442	0.1142	-0.0659	0.1773	0.0319	-0.0547	0.0272	0.2305	0.025	0.0145	0.1796	-0.0111	0.2287	41.2573	31.3485	-6.0807
2	0.2291	0.0199	0.0504	1.9203	0.4949	0.7414	-0.0004	0.0172	0.1235	0.1107	-0.0066	0.3302	0.1067	-0.0332	0.0146	0.1936	0.0212	0.0559	0.1281	-0.0034	0.4206	-1.8858	29.3079	-22.6417
3	1.3925	0.0365	-0.0626	1.1408	-0.1202	0.6076	0.0865	0.0201	0.1315	-0.0573	-0.0363	-0.0979	0.0266	0.0422	-0.0462	0.2004	0.0164	0.0693	0.1527	0.019	0.2491	76.0892	29.5047	-24.2701
4	2.3722	-0.3912	1.1075	1.5096	-0.0603	0.5442	-0.0252	0.685	0.0567	-0.1669	-0.0371	0.2199	-0.1331	0.0361	0.0518	0.358	0.059	-0.0905	0.4738	0.0229	0.2744	34.1685	30.0016	-38.2687
5	0.0932	0.1674	0.593	0.4385	-0.3453	3.1668	-0.072	0.4463	-0.028	-0.0558	-0.0571	0.1014	0.2233	-0.5895	0.1108	0.4152	-0.0632	0.0042	0.8194	-0.1287	0.2265	-14.9251	-4.4984	-62.5673
6	2.5765	0.3473	-1.0145	1.4813	-0.743	-0.7941	-0.2001	0.0066	-0.0694	0.3038	0.0596	-0.3272	0.0873	0.2589	0.0927	0.5255	0.0783	-0.0718	0.6419	-0.11	0.3554	25.387	-1.1107	-49.168
7	1.4219	0.1193	-0.5421	0.4978	0.0683	0.8108	-0.1947	-0.1373	0.2725	0.0632	-0.0883	0.1541	0.1634	-0.0875	0.2048	0.5789	0.2586	0.0099	1.0783	0.1567	0.4988	-39.8006	25.6232	-74.5509
8	1.4471	0.119	-0.0575	0.3772	0.4919	1.4847	-0.2027	0.2704	0.3762	0.093	0.21	-0.1475	-0.2964	-0.2595	0.0069	0.4927	0.0925	-0.0474	0.5371	0.0714	0.4376	-0.6165	21.8731	-57.7656

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN A
2	X-RAY DIFFRACTION	2	CHAIN B
3	X-RAY DIFFRACTION	3	CHAIN C
4	X-RAY DIFFRACTION	4	CHAIN D
5	X-RAY DIFFRACTION	5	CHAIN E
6	X-RAY DIFFRACTION	6	CHAIN F
7	X-RAY DIFFRACTION	7	CHAIN G
8	X-RAY DIFFRACTION	8	CHAIN H

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