PDB-4e86: Crystal structure of human alpha-defensin 5, HD5 (Leu29Aba mutant)

ID or keywords:

Entry

Database: PDB / ID: 4.0E+86

Title

Crystal structure of human alpha-defensin 5, HD5 (Leu29Aba mutant)

Components

Defensin-5

Keywords

ANTIMICROBIAL PROTEIN / mutant Leu29Aba / beta-sheet / antimicrobial peptide / Paneth cells

Function / homology

Function and homology information

positive regulation of membrane permeability / disruption of plasma membrane integrity in another organism / Defensins / killing by host of symbiont cells / Alpha-defensins / Mitochondrial unfolded protein response (UPRmt) / defense response to fungus / transport vesicle / secretory granule / innate immune response in mucosa ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.75 Å

Authors

Wu, X. / Pazgier, M.

Citation

Journal: J.Biol.Chem. / Year: 2012
Title: Functional determinants of human enteric {alpha}-defensin HD5: crucial role for hydrophobicity at dimer interface.
Authors: Rajabi, M. / Ericksen, B. / Wu, X. / de Leeuw, E. / Zhao, L. / Pazgier, M. / Lu, W.

History

Deposition	Mar 19, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 16, 2012	Provider: repository / Type: Initial release
Revision 1.1	Jun 19, 2013	Group: Database references
Revision 1.2	Sep 13, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_ncs_dom_lim / 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_conn.pdbx_leaving_atom_flag / _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 / _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	Dec 6, 2023	Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4e86.cif.gz	123.2 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	4e86_validation.pdf.gz	486.6 KB	Display	wwPDB validaton report
Full document	4e86_full_validation.pdf.gz	493.6 KB	Display
Data in XML	4e86_validation.xml.gz	13.2 KB	Display
Data in CIF	4e86_validation.cif.gz	17.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e8/4e86 ftp://data.pdbj.org/pub/pdb/validation_reports/e8/4e86	HTTPS FTP

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Related structure data

Related structure data	4e82C 4e83C 1zmpS S: Starting model for refinement C: citing same article (ref.)
Similar structure data	6k50-d 4e83-1 2mel-d 1srk-d 1zfu-d 1erd-d 3qte-3 1zmq-2 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) 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

4e82C

4e83C

1zmpS

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	#162 - Jun 2013 Dermcidin similarity (10) #169 - Jan 2014 HIV Envelope Glycoprotein similarity (1) #63 - Mar 2005 T-Cell Receptor similarity (1)

Deposited unit

A: Defensin-5

B: Defensin-5

C: Defensin-5

D: Defensin-5

E: Defensin-5

F: Defensin-5

G: Defensin-5

H: Defensin-5

L: Defensin-5

hetero molecules

32.2 kDa, 9 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Defensin-5

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

2

B: Defensin-5

hetero molecules

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

3

C: Defensin-5

hetero molecules

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

4

D: Defensin-5

hetero molecules

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

5

E: Defensin-5

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

6

F: Defensin-5

defined by author
3.57 kDa, 1 polymers

7

G: Defensin-5

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

8

H: Defensin-5

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

9

L: Defensin-5

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

10

A: Defensin-5

B: Defensin-5

hetero molecules

defined by software
7.17 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

11

C: Defensin-5

D: Defensin-5

hetero molecules

defined by software
7.2 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

12

E: Defensin-5

F: Defensin-5

defined by software
7.13 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

13

G: Defensin-5

H: Defensin-5

defined by software
7.13 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

14

L: Defensin-5

defined by software
7.13 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	124.141, 40.757, 54.215
Angle α, β, γ (deg.)	90.00, 96.38, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Refine code: _

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	ALA	ALA	ARG	ARG	A	A	1 - 28	1 - 28
2	1	ALA	ALA	ARG	ARG	B	B	1 - 28	1 - 28
1	2	ALA	ALA	ARG	ARG	A	A	1 - 28	1 - 28
2	2	ALA	ALA	ARG	ARG	C	C	1 - 28	1 - 28
1	3	THR	THR	TYR	TYR	A	A	2 - 27	2 - 27
2	3	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
1	4	ALA	ALA	ARG	ARG	A	A	1 - 28	1 - 28
2	4	ALA	ALA	ARG	ARG	E	E	1 - 28	1 - 28
1	5	ALA	ALA	ARG	ARG	A	A	1 - 28	1 - 28
2	5	ALA	ALA	ARG	ARG	F	F	1 - 28	1 - 28
1	6	ALA	ALA	ARG	ARG	A	A	1 - 28	1 - 28
2	6	ALA	ALA	ARG	ARG	G	G	1 - 28	1 - 28
1	7	THR	THR	TYR	TYR	A	A	2 - 27	2 - 27
2	7	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	8	THR	THR	TYR	TYR	A	A	2 - 27	2 - 27
2	8	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	9	ALA	ALA	ARG	ARG	B	B	1 - 28	1 - 28
2	9	ALA	ALA	ARG	ARG	C	C	1 - 28	1 - 28
1	10	THR	THR	TYR	TYR	B	B	2 - 27	2 - 27
2	10	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
1	11	ALA	ALA	ARG	ARG	B	B	1 - 28	1 - 28
2	11	ALA	ALA	ARG	ARG	E	E	1 - 28	1 - 28
1	12	ALA	ALA	ARG	ARG	B	B	1 - 28	1 - 28
2	12	ALA	ALA	ARG	ARG	F	F	1 - 28	1 - 28
1	13	ALA	ALA	ARG	ARG	B	B	1 - 28	1 - 28
2	13	ALA	ALA	ARG	ARG	G	G	1 - 28	1 - 28
1	14	THR	THR	TYR	TYR	B	B	2 - 27	2 - 27
2	14	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	15	THR	THR	TYR	TYR	B	B	2 - 27	2 - 27
2	15	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	16	THR	THR	TYR	TYR	C	C	2 - 27	2 - 27
2	16	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
1	17	ALA	ALA	ARG	ARG	C	C	1 - 28	1 - 28
2	17	ALA	ALA	ARG	ARG	E	E	1 - 28	1 - 28
1	18	ALA	ALA	ARG	ARG	C	C	1 - 28	1 - 28
2	18	ALA	ALA	ARG	ARG	F	F	1 - 28	1 - 28
1	19	ALA	ALA	ARG	ARG	C	C	1 - 28	1 - 28
2	19	ALA	ALA	ARG	ARG	G	G	1 - 28	1 - 28
1	20	THR	THR	TYR	TYR	C	C	2 - 27	2 - 27
2	20	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	21	THR	THR	TYR	TYR	C	C	2 - 27	2 - 27
2	21	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	22	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
2	22	THR	THR	TYR	TYR	E	E	2 - 27	2 - 27
1	23	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
2	23	THR	THR	TYR	TYR	F	F	2 - 27	2 - 27
1	24	THR	THR	TYR	TYR	D	D	2 - 27	2 - 27
2	24	THR	THR	TYR	TYR	G	G	2 - 27	2 - 27
1	25	THR	THR	ARG	ARG	D	D	2 - 28	2 - 28
2	25	THR	THR	ARG	ARG	H	H	2 - 28	2 - 28
1	26	THR	THR	ARG	ARG	D	D	2 - 28	2 - 28
2	26	THR	THR	ARG	ARG	L	I	2 - 28	2 - 28
1	27	ALA	ALA	ARG	ARG	E	E	1 - 28	1 - 28
2	27	ALA	ALA	ARG	ARG	F	F	1 - 28	1 - 28
1	28	ALA	ALA	ARG	ARG	E	E	1 - 28	1 - 28
2	28	ALA	ALA	ARG	ARG	G	G	1 - 28	1 - 28
1	29	THR	THR	TYR	TYR	E	E	2 - 27	2 - 27
2	29	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	30	THR	THR	TYR	TYR	E	E	2 - 27	2 - 27
2	30	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	31	ALA	ALA	ARG	ARG	F	F	1 - 28	1 - 28
2	31	ALA	ALA	ARG	ARG	G	G	1 - 28	1 - 28
1	32	THR	THR	TYR	TYR	F	F	2 - 27	2 - 27
2	32	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	33	THR	THR	TYR	TYR	F	F	2 - 27	2 - 27
2	33	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	34	THR	THR	TYR	TYR	G	G	2 - 27	2 - 27
2	34	THR	THR	TYR	TYR	H	H	2 - 27	2 - 27
1	35	THR	THR	TYR	TYR	G	G	2 - 27	2 - 27
2	35	THR	THR	TYR	TYR	L	I	2 - 27	2 - 27
1	36	THR	THR	ARG	ARG	H	H	2 - 28	2 - 28
2	36	THR	THR	ARG	ARG	L	I	2 - 28	2 - 28

NCS ensembles :

#1: Protein/peptide	Defensin-5 / alpha-defensin 5 / HD5 / Defensin / alpha 5 Mass: 3566.175 Da / Num. of mol.: 9 / Fragment: UNP residues 63-94 / Mutation: Leu29Aba / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: Q01523
#2: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 31 / 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: 2.12 Å³/Da / Density % sol: 42.07 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.1 M HEPES sodium, pH 7.5, 0.8 M sodium phosphate monobasic monohydrate, 0.8 M potassium phosphate monobasic, VAPOR DIFFUSION, HANGING DROP, temperature 298K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL7-1 / Wavelength: 0.98 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Feb 4, 2012
Radiation	Monochromator: Side scattering I-beam bent single crystal Si(111) Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 2.75→50 Å / Num. all: 13332 / Num. obs: 7168 / % possible obs: 54 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 3.2 % / R_merge(I) obs: 0.146 / R_sym value: 0.119 / Net I/σ(I): 15
Reflection shell	Resolution: 2.75→2.8 Å / Redundancy: 3.2 % / R_merge(I) obs: 0.949 / Mean I/σ(I) obs: 1.8 / R_sym value: 0.802 / % possible all: 99.7

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Processing

Software

Name	Version	Classification
HKL-2000		data collection
PHASER		phasing
REFMAC	5.6.0117	refinement
DENZO		data reduction
SCALEPACK		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1ZMP

1zmp

Resolution: 2.75→20 Å / Cor.coef. F_o:F_c: 0.937 / Cor.coef. F_o:F_c free: 0.887 / SU B: 27.28 / SU ML: 0.256 / Cross valid method: THROUGHOUT / ESU R Free: 0.086 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.25337	337	4.7 %	RANDOM
R_work	0.20426	-	-	-
obs	0.20674	6808	99.14 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK

Displacement parameters

B_iso mean: 52.587 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-39.56 Å²	0 Å²	25.4 Å²
2-	-	17.66 Å²	0 Å²
3-	-	-	21.9 Å²

Refinement step

Cycle: LAST / Resolution: 2.75→20 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	2172	0	3	31	2206

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.013	0.019	2211
X-RAY DIFFRACTION	r_angle_refined_deg	1.83	1.991	2904
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	8.343	5	258
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	18.066	16	90
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	19.848	15	387
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	18.758	15	54
X-RAY DIFFRACTION	r_chiral_restr	0.129	0.2	321
X-RAY DIFFRACTION	r_gen_planes_refined	0.006	0.02	1554

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms dev position (Å)	Weight position
1	1	A	21	X-RAY DIFFRACTION	0.14	0.05
1	2	B	21	X-RAY DIFFRACTION	0.14	0.05
2	1	A	27	X-RAY DIFFRACTION	0.26	0.05
2	2	C	27	X-RAY DIFFRACTION	0.26	0.05
3	1	A	20	X-RAY DIFFRACTION	0.27	0.05
3	2	D	20	X-RAY DIFFRACTION	0.27	0.05
4	1	A	25	X-RAY DIFFRACTION	0.22	0.05
4	2	E	25	X-RAY DIFFRACTION	0.22	0.05
5	1	A	24	X-RAY DIFFRACTION	0.25	0.05
5	2	F	24	X-RAY DIFFRACTION	0.25	0.05
6	1	A	24	X-RAY DIFFRACTION	0.24	0.05
6	2	G	24	X-RAY DIFFRACTION	0.24	0.05
7	1	A	21	X-RAY DIFFRACTION	0.22	0.05
7	2	H	21	X-RAY DIFFRACTION	0.22	0.05
8	1	A	19	X-RAY DIFFRACTION	0.25	0.05
8	2	L	19	X-RAY DIFFRACTION	0.25	0.05
9	1	B	23	X-RAY DIFFRACTION	0.03	0.05
9	2	C	23	X-RAY DIFFRACTION	0.03	0.05
10	1	B	21	X-RAY DIFFRACTION	0.14	0.05
10	2	D	21	X-RAY DIFFRACTION	0.14	0.05
11	1	B	25	X-RAY DIFFRACTION	0.02	0.05
11	2	E	25	X-RAY DIFFRACTION	0.02	0.05
12	1	B	25	X-RAY DIFFRACTION	0.04	0.05
12	2	F	25	X-RAY DIFFRACTION	0.04	0.05
13	1	B	22	X-RAY DIFFRACTION	0.13	0.05
13	2	G	22	X-RAY DIFFRACTION	0.13	0.05
14	1	B	20	X-RAY DIFFRACTION	0.01	0.05
14	2	H	20	X-RAY DIFFRACTION	0.01	0.05
15	1	B	23	X-RAY DIFFRACTION	0.18	0.05
15	2	L	23	X-RAY DIFFRACTION	0.18	0.05
16	1	C	24	X-RAY DIFFRACTION	0.21	0.05
16	2	D	24	X-RAY DIFFRACTION	0.21	0.05
17	1	C	28	X-RAY DIFFRACTION	0.12	0.05
17	2	E	28	X-RAY DIFFRACTION	0.12	0.05
18	1	C	28	X-RAY DIFFRACTION	0.16	0.05
18	2	F	28	X-RAY DIFFRACTION	0.16	0.05
19	1	C	26	X-RAY DIFFRACTION	0.1	0.05
19	2	G	26	X-RAY DIFFRACTION	0.1	0.05
20	1	C	22	X-RAY DIFFRACTION	0.17	0.05
20	2	H	22	X-RAY DIFFRACTION	0.17	0.05
21	1	C	22	X-RAY DIFFRACTION	0.18	0.05
21	2	L	22	X-RAY DIFFRACTION	0.18	0.05
22	1	D	24	X-RAY DIFFRACTION	0.18	0.05
22	2	E	24	X-RAY DIFFRACTION	0.18	0.05
23	1	D	22	X-RAY DIFFRACTION	0.15	0.05
23	2	F	22	X-RAY DIFFRACTION	0.15	0.05
24	1	D	21	X-RAY DIFFRACTION	0.15	0.05
24	2	G	21	X-RAY DIFFRACTION	0.15	0.05
25	1	D	28	X-RAY DIFFRACTION	0.11	0.05
25	2	H	28	X-RAY DIFFRACTION	0.11	0.05
26	1	D	27	X-RAY DIFFRACTION	0.26	0.05
26	2	L	27	X-RAY DIFFRACTION	0.26	0.05
27	1	E	27	X-RAY DIFFRACTION	0.14	0.05
27	2	F	27	X-RAY DIFFRACTION	0.14	0.05
28	1	E	25	X-RAY DIFFRACTION	0.17	0.05
28	2	G	25	X-RAY DIFFRACTION	0.17	0.05
29	1	E	23	X-RAY DIFFRACTION	0.12	0.05
29	2	H	23	X-RAY DIFFRACTION	0.12	0.05
30	1	E	23	X-RAY DIFFRACTION	0.18	0.05
30	2	L	23	X-RAY DIFFRACTION	0.18	0.05
31	1	F	24	X-RAY DIFFRACTION	0.13	0.05
31	2	G	24	X-RAY DIFFRACTION	0.13	0.05
32	1	F	22	X-RAY DIFFRACTION	0.06	0.05
32	2	H	22	X-RAY DIFFRACTION	0.06	0.05
33	1	F	24	X-RAY DIFFRACTION	0.24	0.05
33	2	L	24	X-RAY DIFFRACTION	0.24	0.05
34	1	G	21	X-RAY DIFFRACTION	0.02	0.05
34	2	H	21	X-RAY DIFFRACTION	0.02	0.05
35	1	G	20	X-RAY DIFFRACTION	0.19	0.05
35	2	L	20	X-RAY DIFFRACTION	0.19	0.05
36	1	H	26	X-RAY DIFFRACTION	0.25	0.05
36	2	L	26	X-RAY DIFFRACTION	0.25	0.05

LS refinement shell

Resolution: 2.75→2.819 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.395	19	-
R_work	0.351	476	-
obs	-	-	93.93 %

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	4.0182	2.4637	-1.3005	6.1484	1.4247	10.3036	-0.0733	-0.0902	-0.2349	-0.049	0.2893	-0.174	-0.3878	0.0031	-0.216	0.1945	0.0273	-0.0261	0.0934	-0.017	0.0651	-21.025	-2.516	16.314
2	9.9339	-1.6526	-2.8382	12.7647	4.7051	9.6107	-0.1654	-0.4542	-0.1149	0.1761	0.3046	0.6149	-0.463	0.0976	-0.1392	0.1848	-0.0185	-0.0307	0.2286	0.0315	0.0829	-31.258	-1.667	20.761
3	11.6497	4.3138	2.9949	3.3192	1.7549	8.2463	-0.1818	0.0416	0.665	-0.7343	0.0497	0.2126	-0.2413	-0.2344	0.1322	0.3165	0.0211	-0.0491	0.1223	0.0267	0.1264	-18.443	13.896	23.855
4	13.2736	3.4636	-2.8912	10.0681	-6.6975	14.3814	0.3616	0.8354	0.2168	-1.1941	-0.1213	0.5367	0.0829	0.4331	-0.2403	0.2773	0.0463	-0.1038	0.2307	-0.0266	0.0997	-6.834	14.325	20.73
5	11.7532	-2.5362	-1.4008	4.7415	1.7697	7.7138	-0.0982	-1.1672	-0.6039	1.2088	0.2318	-0.1335	0.3283	0.865	-0.1336	0.3604	0.0141	-0.1183	0.491	0.0609	0.1766	-17.626	8.602	37.967
6	6.5385	0.0838	-0.3649	9.5246	7.425	17.0578	-0.3273	-1.1656	-0.6395	0.9003	-0.1652	-0.1037	0.7813	-0.2401	0.4925	0.2484	0.0454	-0.0576	0.3848	0.117	0.137	-28.746	9.206	42.208
7	11.1815	-1.1793	-3.2073	2.8917	5.2577	15.4609	0.213	1.0602	-1.1102	0.0788	0.4373	-0.1635	1.5047	0.5998	-0.6503	0.4493	0.0472	-0.0473	0.2195	-0.1188	0.3213	-9.991	26.722	1.306
8	10.0403	0.8059	-0.4975	16.6814	-6.1402	5.3044	0.4229	0.3084	-0.8126	-0.2002	-0.433	1.2064	0.5766	0.1274	0.0102	0.2368	-0.0148	0.0163	0.1449	-0.0996	0.2379	-20.153	25.86	7.514
9	16.078	-6.6012	1.8038	16.9966	-3.8669	9.8523	-0.3265	-0.0033	0.3648	0.2918	-0.114	-0.067	-0.6087	0.323	0.4406	0.2386	-0.0592	-0.0363	0.2889	-0.0313	0.0854	-5.406	40.925	2.702

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 32
2	X-RAY DIFFRACTION	2	B	1 - 32
3	X-RAY DIFFRACTION	3	C	1 - 32
4	X-RAY DIFFRACTION	4	D	2 - 32
5	X-RAY DIFFRACTION	5	E	1 - 32
6	X-RAY DIFFRACTION	6	F	1 - 32
7	X-RAY DIFFRACTION	7	G	1 - 32
8	X-RAY DIFFRACTION	8	H	2 - 32
9	X-RAY DIFFRACTION	9	L	2 - 32

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