PDB-5yl5: Crystal structure of dodecameric Dehydroquinate dehydratase from ...

ID or keywords:

Entry

Database: PDB / ID: 5yl5

Title

Crystal structure of dodecameric Dehydroquinate dehydratase from Acinetobacter baumannii at 1.9A resolution

Components

3-dehydroquinate dehydratase

Keywords

LYASE

Function / homology

Function and homology information

quinate catabolic process /

3-dehydroquinate dehydratase /

3-dehydroquinate dehydratase activity / chorismate biosynthetic process / aromatic amino acid family biosynthetic process / amino acid biosynthetic process
Similarity search - Function

Biological species

Acinetobacter baumannii (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Iqbal, N. / Kaur, P. / Sharma, S. / Singh, T.P.

Citation

Journal: To Be Published
Title: Crystal structure of dodecameric Dehydroquinate dehydratase from Acinetobacter baumannii at 1.9A resolution
Authors: Iqbal, N. / Kaur, P. / Sharma, S. / Singh, T.P.

History

Deposition	Oct 17, 2017	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Nov 1, 2017	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/yl/5yl5 ftp://data.pdbj.org/pub/pdb/validation_reports/yl/5yl5	HTTPS FTP

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Related structure data

Related structure data	5b6pS S: Starting model for refinement
Similar structure data	5x47-d 5ypq-d 1gu0-d 5yhm-d 4zc1-d 5wrf-d 4rhc-d 5b6p-d 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	#124 - Apr 2010 Concanavalin A and Circular Permutation similarity (6)

Deposited unit

A: 3-dehydroquinate dehydratase

B: 3-dehydroquinate dehydratase

C: 3-dehydroquinate dehydratase

D: 3-dehydroquinate dehydratase

E: 3-dehydroquinate dehydratase

F: 3-dehydroquinate dehydratase

G: 3-dehydroquinate dehydratase

H: 3-dehydroquinate dehydratase

I: 3-dehydroquinate dehydratase

J: 3-dehydroquinate dehydratase

K: 3-dehydroquinate dehydratase

L: 3-dehydroquinate dehydratase

hetero molecules

200 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author&software

Unit cell

Length a, b, c (Å)	81.796, 155.129, 155.465
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: 0 / Beg auth comp-ID: SER / Beg label comp-ID: SER / Refine code: 0

Dom-ID	Ens-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	PRO	PRO	A	A	3 - 147	3 - 147
2	1	PRO	PRO	B	B	3 - 147	3 - 147
1	2	PRO	PRO	A	A	3 - 147	3 - 147
2	2	PRO	PRO	C	C	3 - 147	3 - 147
1	3	PRO	PRO	A	A	3 - 147	3 - 147
2	3	PRO	PRO	D	D	3 - 147	3 - 147
1	4	PRO	PRO	A	A	3 - 147	3 - 147
2	4	PRO	PRO	E	E	3 - 147	3 - 147
1	5	PRO	PRO	A	A	3 - 147	3 - 147
2	5	PRO	PRO	F	F	3 - 147	3 - 147
1	6	PRO	PRO	A	A	3 - 147	3 - 147
2	6	PRO	PRO	G	G	3 - 147	3 - 147
1	7	PRO	PRO	A	A	3 - 147	3 - 147
2	7	PRO	PRO	H	H	3 - 147	3 - 147
1	8	PRO	PRO	A	A	3 - 147	3 - 147
2	8	PRO	PRO	I	I	3 - 147	3 - 147
1	9	PRO	PRO	A	A	3 - 147	3 - 147
2	9	PRO	PRO	J	J	3 - 147	3 - 147
1	10	GLN	GLN	A	A	3 - 146	3 - 146
2	10	GLN	GLN	K	K	3 - 146	3 - 146
1	11	PRO	PRO	A	A	3 - 147	3 - 147
2	11	PRO	PRO	L	L	3 - 147	3 - 147
1	12	PRO	PRO	B	B	3 - 147	3 - 147
2	12	PRO	PRO	C	C	3 - 147	3 - 147
1	13	PRO	PRO	B	B	3 - 147	3 - 147
2	13	PRO	PRO	D	D	3 - 147	3 - 147
1	14	PRO	PRO	B	B	3 - 147	3 - 147
2	14	PRO	PRO	E	E	3 - 147	3 - 147
1	15	PRO	PRO	B	B	3 - 147	3 - 147
2	15	PRO	PRO	F	F	3 - 147	3 - 147
1	16	PRO	PRO	B	B	3 - 147	3 - 147
2	16	PRO	PRO	G	G	3 - 147	3 - 147
1	17	PRO	PRO	B	B	3 - 147	3 - 147
2	17	PRO	PRO	H	H	3 - 147	3 - 147
1	18	PRO	PRO	B	B	3 - 147	3 - 147
2	18	PRO	PRO	I	I	3 - 147	3 - 147
1	19	PRO	PRO	B	B	3 - 147	3 - 147
2	19	PRO	PRO	J	J	3 - 147	3 - 147
1	20	GLN	GLN	B	B	3 - 146	3 - 146
2	20	GLN	GLN	K	K	3 - 146	3 - 146
1	21	PRO	PRO	B	B	3 - 147	3 - 147
2	21	PRO	PRO	L	L	3 - 147	3 - 147
1	22	PRO	PRO	C	C	3 - 147	3 - 147
2	22	PRO	PRO	D	D	3 - 147	3 - 147
1	23	PRO	PRO	C	C	3 - 147	3 - 147
2	23	PRO	PRO	E	E	3 - 147	3 - 147
1	24	PRO	PRO	C	C	3 - 147	3 - 147
2	24	PRO	PRO	F	F	3 - 147	3 - 147
1	25	PRO	PRO	C	C	3 - 147	3 - 147
2	25	PRO	PRO	G	G	3 - 147	3 - 147
1	26	PRO	PRO	C	C	3 - 147	3 - 147
2	26	PRO	PRO	H	H	3 - 147	3 - 147
1	27	PRO	PRO	C	C	3 - 147	3 - 147
2	27	PRO	PRO	I	I	3 - 147	3 - 147
1	28	PRO	PRO	C	C	3 - 147	3 - 147
2	28	PRO	PRO	J	J	3 - 147	3 - 147
1	29	GLN	GLN	C	C	3 - 146	3 - 146
2	29	GLN	GLN	K	K	3 - 146	3 - 146
1	30	PRO	PRO	C	C	3 - 147	3 - 147
2	30	PRO	PRO	L	L	3 - 147	3 - 147
1	31	PRO	PRO	D	D	3 - 147	3 - 147
2	31	PRO	PRO	E	E	3 - 147	3 - 147
1	32	PRO	PRO	D	D	3 - 147	3 - 147
2	32	PRO	PRO	F	F	3 - 147	3 - 147
1	33	PRO	PRO	D	D	3 - 147	3 - 147
2	33	PRO	PRO	G	G	3 - 147	3 - 147
1	34	PRO	PRO	D	D	3 - 147	3 - 147
2	34	PRO	PRO	H	H	3 - 147	3 - 147
1	35	PRO	PRO	D	D	3 - 147	3 - 147
2	35	PRO	PRO	I	I	3 - 147	3 - 147
1	36	PRO	PRO	D	D	3 - 147	3 - 147
2	36	PRO	PRO	J	J	3 - 147	3 - 147
1	37	GLN	GLN	D	D	3 - 146	3 - 146
2	37	GLN	GLN	K	K	3 - 146	3 - 146
1	38	PRO	PRO	D	D	3 - 147	3 - 147
2	38	PRO	PRO	L	L	3 - 147	3 - 147
1	39	PRO	PRO	E	E	3 - 147	3 - 147
2	39	PRO	PRO	F	F	3 - 147	3 - 147
1	40	PRO	PRO	E	E	3 - 147	3 - 147
2	40	PRO	PRO	G	G	3 - 147	3 - 147
1	41	PRO	PRO	E	E	3 - 147	3 - 147
2	41	PRO	PRO	H	H	3 - 147	3 - 147
1	42	PRO	PRO	E	E	3 - 147	3 - 147
2	42	PRO	PRO	I	I	3 - 147	3 - 147
1	43	PRO	PRO	E	E	3 - 147	3 - 147
2	43	PRO	PRO	J	J	3 - 147	3 - 147
1	44	GLN	GLN	E	E	3 - 146	3 - 146
2	44	GLN	GLN	K	K	3 - 146	3 - 146
1	45	PRO	PRO	E	E	3 - 147	3 - 147
2	45	PRO	PRO	L	L	3 - 147	3 - 147
1	46	PRO	PRO	F	F	3 - 147	3 - 147
2	46	PRO	PRO	G	G	3 - 147	3 - 147
1	47	PRO	PRO	F	F	3 - 147	3 - 147
2	47	PRO	PRO	H	H	3 - 147	3 - 147
1	48	PRO	PRO	F	F	3 - 147	3 - 147
2	48	PRO	PRO	I	I	3 - 147	3 - 147
1	49	PRO	PRO	F	F	3 - 147	3 - 147
2	49	PRO	PRO	J	J	3 - 147	3 - 147
1	50	GLN	GLN	F	F	3 - 146	3 - 146
2	50	GLN	GLN	K	K	3 - 146	3 - 146
1	51	PRO	PRO	F	F	3 - 147	3 - 147
2	51	PRO	PRO	L	L	3 - 147	3 - 147
1	52	PRO	PRO	G	G	3 - 147	3 - 147
2	52	PRO	PRO	H	H	3 - 147	3 - 147
1	53	PRO	PRO	G	G	3 - 147	3 - 147
2	53	PRO	PRO	I	I	3 - 147	3 - 147
1	54	PRO	PRO	G	G	3 - 147	3 - 147
2	54	PRO	PRO	J	J	3 - 147	3 - 147
1	55	GLN	GLN	G	G	3 - 146	3 - 146
2	55	GLN	GLN	K	K	3 - 146	3 - 146
1	56	PRO	PRO	G	G	3 - 147	3 - 147
2	56	PRO	PRO	L	L	3 - 147	3 - 147
1	57	PRO	PRO	H	H	3 - 147	3 - 147
2	57	PRO	PRO	I	I	3 - 147	3 - 147
1	58	PRO	PRO	H	H	3 - 147	3 - 147
2	58	PRO	PRO	J	J	3 - 147	3 - 147
1	59	GLN	GLN	H	H	3 - 146	3 - 146
2	59	GLN	GLN	K	K	3 - 146	3 - 146
1	60	PRO	PRO	H	H	3 - 147	3 - 147
2	60	PRO	PRO	L	L	3 - 147	3 - 147
1	61	PRO	PRO	I	I	3 - 147	3 - 147
2	61	PRO	PRO	J	J	3 - 147	3 - 147
1	62	GLN	GLN	I	I	3 - 146	3 - 146
2	62	GLN	GLN	K	K	3 - 146	3 - 146
1	63	PRO	PRO	I	I	3 - 147	3 - 147
2	63	PRO	PRO	L	L	3 - 147	3 - 147
1	64	GLN	GLN	J	J	3 - 146	3 - 146
2	64	GLN	GLN	K	K	3 - 146	3 - 146
1	65	PRO	PRO	J	J	3 - 147	3 - 147
2	65	PRO	PRO	L	L	3 - 147	3 - 147
1	66	GLN	GLN	K	K	3 - 146	3 - 146
2	66	GLN	GLN	L	L	3 - 146	3 - 146

NCS ensembles :

#1: Protein	3-dehydroquinate dehydratase / / 3-dehydroquinase / Type II DHQase Mass: 16516.803 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Acinetobacter baumannii (strain ATCC 17978 / CIP 53.77 / LMG 1025 / NCDC KC755 / 5377) (bacteria) Strain: ATCC 17978 / CIP 53.77 / LMG 1025 / NCDC KC755 / 5377 Gene: aroQ, A1S_2009 / Production host: Escherichia coli (E. coli) / References: UniProt: A3M692, 3-dehydroquinate dehydratase
#2: Chemical	ChemComp-SO4 / SULFATE ION / Sulfate Mass: 96.063 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: SO₄
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris Mass: 122.143 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₄H₁₂NO₃ / Comment: pH buffer*YM
#5: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 575 / 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: 2.54 Å³/Da / Density % sol: 51.51 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 Details: 1.5M Ammonium Sulfate, 0.1M tris pH 8.5, 12% Glycerol

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.972 Å
Detector	Type: MARRESEARCH / Detector: CCD / Date: Sep 3, 2017
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.972 Å / Relative weight: 1
Reflection	Resolution: 1.9→49.15 Å / Num. obs: 146433 / % possible obs: 93 % / Redundancy: 4.4 % / R_merge(I) obs: 0.096 / Net I/σ(I): 9.3
Reflection shell	Resolution: 1.9→1.945 Å / Redundancy: 4.2 % / R_merge(I) obs: 0.756 / Num. unique obs: 5076 / % possible all: 94.6

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0135	refinement
XDS		data reduction
SCALEPACK		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 5B6P

5b6p

Resolution: 1.9→49.15 Å / Cor.coef. F_o:F_c: 0.971 / Cor.coef. F_o:F_c free: 0.956 / SU B: 9.585 / SU ML: 0.123 / Cross valid method: THROUGHOUT / ESU R: 0.141 / ESU R Free: 0.132 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.21764	1538	1.1 %	RANDOM
R_work	0.18141	-	-	-
obs	0.18177	144895	93.36 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 47.053 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.35 Å²	-0 Å²	-0 Å²
2-	-	0.1 Å²	-0 Å²
3-	-	-	0.25 Å²

Refinement step

Cycle: 1 / Resolution: 1.9→49.15 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13466	0	112	575	14153

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.023	0.019	13821
X-RAY DIFFRACTION	r_bond_other_d	0.018	0.02	13535
X-RAY DIFFRACTION	r_angle_refined_deg	2.058	1.954	18803
X-RAY DIFFRACTION	r_angle_other_deg	2.509	3	30961
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.078	5	1730
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	36.517	24.314	612
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	17.694	15	2272
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.11	15	72
X-RAY DIFFRACTION	r_chiral_restr	0.132	0.2	2231
X-RAY DIFFRACTION	r_gen_planes_refined	0.015	0.02	15626
X-RAY DIFFRACTION	r_gen_planes_other	0.011	0.02	3182
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	3.57	3.687	6957
X-RAY DIFFRACTION	r_mcbond_other	3.569	3.686	6955
X-RAY DIFFRACTION	r_mcangle_it	5.416	5.503	8674
X-RAY DIFFRACTION	r_mcangle_other	5.415	5.504	8675
X-RAY DIFFRACTION	r_scbond_it	4.811	4.296	6864
X-RAY DIFFRACTION	r_scbond_other	4.811	4.296	6864
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	7.309	6.246	10130
X-RAY DIFFRACTION	r_long_range_B_refined	10.561	35.091	57912
X-RAY DIFFRACTION	r_long_range_B_other	10.561	35.09	57911
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	18054	0.08
1	2	B	18054	0.08
2	1	A	17744	0.09
2	2	C	17744	0.09
3	1	A	17402	0.1
3	2	D	17402	0.1
4	1	A	17784	0.09
4	2	E	17784	0.09
5	1	A	17510	0.1
5	2	F	17510	0.1
6	1	A	17594	0.1
6	2	G	17594	0.1
7	1	A	17706	0.08
7	2	H	17706	0.08
8	1	A	18008	0.08
8	2	I	18008	0.08
9	1	A	17894	0.09
9	2	J	17894	0.09
10	1	A	17862	0.08
10	2	K	17862	0.08
11	1	A	17582	0.09
11	2	L	17582	0.09
12	1	B	17866	0.1
12	2	C	17866	0.1
13	1	B	17454	0.11
13	2	D	17454	0.11
14	1	B	18002	0.09
14	2	E	18002	0.09
15	1	B	17706	0.1
15	2	F	17706	0.1
16	1	B	17744	0.09
16	2	G	17744	0.09
17	1	B	17942	0.09
17	2	H	17942	0.09
18	1	B	17908	0.08
18	2	I	17908	0.08
19	1	B	17972	0.09
19	2	J	17972	0.09
20	1	B	18038	0.08
20	2	K	18038	0.08
21	1	B	17730	0.09
21	2	L	17730	0.09
22	1	C	17634	0.09
22	2	D	17634	0.09
23	1	C	17918	0.08
23	2	E	17918	0.08
24	1	C	17610	0.1
24	2	F	17610	0.1
25	1	C	17692	0.09
25	2	G	17692	0.09
26	1	C	17846	0.08
26	2	H	17846	0.08
27	1	C	17702	0.08
27	2	I	17702	0.08
28	1	C	17858	0.09
28	2	J	17858	0.09
29	1	C	17920	0.08
29	2	K	17920	0.08
30	1	C	17816	0.09
30	2	L	17816	0.09
31	1	D	17678	0.09
31	2	E	17678	0.09
32	1	D	17788	0.1
32	2	F	17788	0.1
33	1	D	17488	0.1
33	2	G	17488	0.1
34	1	D	17644	0.09
34	2	H	17644	0.09
35	1	D	17416	0.09
35	2	I	17416	0.09
36	1	D	17542	0.1
36	2	J	17542	0.1
37	1	D	17560	0.09
37	2	K	17560	0.09
38	1	D	17508	0.09
38	2	L	17508	0.09
39	1	E	17750	0.09
39	2	F	17750	0.09
40	1	E	17714	0.09
40	2	G	17714	0.09
41	1	E	17952	0.08
41	2	H	17952	0.08
42	1	E	17856	0.08
42	2	I	17856	0.08
43	1	E	17974	0.08
43	2	J	17974	0.08
44	1	E	18002	0.07
44	2	K	18002	0.07
45	1	E	17708	0.09
45	2	L	17708	0.09
46	1	F	17500	0.1
46	2	G	17500	0.1
47	1	F	17894	0.08
47	2	H	17894	0.08
48	1	F	17464	0.09
48	2	I	17464	0.09
49	1	F	17578	0.1
49	2	J	17578	0.1
50	1	F	17534	0.09
50	2	K	17534	0.09
51	1	F	17622	0.09
51	2	L	17622	0.09
52	1	G	17880	0.08
52	2	H	17880	0.08
53	1	G	17870	0.08
53	2	I	17870	0.08
54	1	G	17754	0.09
54	2	J	17754	0.09
55	1	G	17720	0.08
55	2	K	17720	0.08
56	1	G	17766	0.09
56	2	L	17766	0.09
57	1	H	17850	0.07
57	2	I	17850	0.07
58	1	H	17944	0.09
58	2	J	17944	0.09
59	1	H	17828	0.07
59	2	K	17828	0.07
60	1	H	17888	0.07
60	2	L	17888	0.07
61	1	I	18032	0.07
61	2	J	18032	0.07
62	1	I	17876	0.07
62	2	K	17876	0.07
63	1	I	17982	0.07
63	2	L	17982	0.07
64	1	J	17950	0.07
64	2	K	17950	0.07
65	1	J	17788	0.09
65	2	L	17788	0.09
66	1	K	17736	0.08
66	2	L	17736	0.08

LS refinement shell

Resolution: 1.896→1.945 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.386	111	-
R_work	0.37	10464	-
obs	-	-	91.98 %

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	0.5801	0.1108	0.1542	0.7446	0.0442	0.123	-0.0094	0.1297	0.0234	-0.0438	0.0417	-0.0217	-0.0069	0.0631	-0.0323	0.1124	-0.0069	0.0182	0.0883	0.0084	0.0249	32.444	25.2077	6.7944
2	0.4909	-0.0054	-0.02	0.5626	-0.084	0.322	0.0504	0.0809	0.0196	-0.0307	0.0317	0.0361	0.0244	-0.0268	-0.0821	0.1204	-0.0005	-0.024	0.0753	0.0177	0.0251	7.0562	7.7393	8.7235
3	0.2533	-0.2267	0.3895	0.2398	-0.3889	0.6511	0.0719	0.0219	0.0102	-0.0887	-0.0599	0.0121	0.1293	0.0595	-0.012	0.14	0.0281	-0.0184	0.0642	-0.0177	0.0138	34.2373	-3.6606	17.4495
4	0.2338	-0.034	0.0585	0.1776	0.2478	0.6192	-0.0234	0.0354	0.0383	-0.0379	-0.0104	0.0275	-0.0923	0.0629	0.0337	0.1235	-0.0371	0.01	0.0429	0.0266	0.0758	33.8426	44.762	21.8241
5	0.262	0.0137	-0.104	0.3186	-0.0679	0.202	0.0274	-0.0382	0.0079	0.0666	-0.0077	-0.0264	-0.013	0.009	-0.0197	0.1062	-0.0166	0.005	0.0775	-0.0022	0.027	42.6842	16.7655	60.9749
6	0.4905	0.0165	-0.218	0.1379	0.1329	0.2461	-0.0277	-0.0314	-0.0562	-0.0197	0.003	0.0015	0.0155	0.0198	0.0247	0.1045	0.0077	0.0008	0.0447	0.01	0.06	40.4987	-6.6423	41.0638
7	0.3471	0.1889	-0.0841	0.163	0.0202	0.2468	0.0472	-0.0522	-0.0392	-0.0025	-0.0117	-0.0401	0.0106	-0.0462	-0.0355	0.0949	-0.0109	0.0059	0.098	0.0288	0.0195	18.1649	-2.0399	61.955
8	0.308	-0.2719	0.2276	0.4485	-0.2236	0.4108	-0.0592	-0.03	0.1087	-0.0042	0.0227	-0.0893	-0.0127	-0.0113	0.0365	0.0895	-0.0289	0.0135	0.0331	-0.0248	0.0901	41.2998	39.4667	51.3894
9	0.2628	0.4191	0.1678	0.8584	0.1221	0.392	0.0127	-0.0087	0.1212	-0.0025	-0.0071	0.1607	0.0119	-0.0031	-0.0057	0.0311	0.0125	0.0222	0.0474	0.0018	0.131	-6.891	35.8018	44.5589
10	0.4361	-0.2874	0.391	0.3854	-0.2008	0.5608	-0.0032	-0.1347	0.0012	-0.0138	0.0625	0.0296	0.0423	-0.1135	-0.0592	0.0578	-0.0077	0.0063	0.1261	0.0151	0.0494	-3.7514	7.5083	56.2826
11	0.3035	0.0359	-0.0758	0.3781	0.0573	0.505	0.0008	0.0091	0.0119	-0.0541	-0.0219	0.0449	0.0315	-0.0608	0.0211	0.0652	-0.016	-0.0166	0.084	0.0227	0.0542	-10.19	11.0427	26.3259
12	0.7278	0.0423	-0.0673	0.2604	0.0438	0.4832	0.0609	-0.0273	0.1413	0.0041	-0.017	0.0514	-0.0243	-0.0067	-0.0439	0.0923	-0.0131	0.0262	0.0035	-0.0118	0.1108	13.2122	50.0511	44.1357

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	3 - 147
2	X-RAY DIFFRACTION	2	B	3 - 147
3	X-RAY DIFFRACTION	3	C	3 - 147
4	X-RAY DIFFRACTION	4	D	3 - 147
5	X-RAY DIFFRACTION	5	E	3 - 147
6	X-RAY DIFFRACTION	6	F	3 - 147
7	X-RAY DIFFRACTION	7	G	3 - 147
8	X-RAY DIFFRACTION	8	H	3 - 147
9	X-RAY DIFFRACTION	9	I	3 - 147
10	X-RAY DIFFRACTION	10	J	3 - 147
11	X-RAY DIFFRACTION	11	K	1 - 147
12	X-RAY DIFFRACTION	12	L	3 - 147

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