PDB-8j6n: Crystal structure of Cystathionine gamma-lyase in complex with co...

ID or keywords:

Entry

Database: PDB / ID: 8j6n

Title

Crystal structure of Cystathionine gamma-lyase in complex with compound 1

Components

Cystathionine gamma-lyase

Keywords

LYASE

Function / homology

Function and homology information

cystathionine gamma-lyase / L-cystine L-cysteine-lyase (deaminating) / cystathionine gamma-lyase activity / L-cysteine desulfhydrase activity / cysteine biosynthetic process / transsulfuration / pyridoxal phosphate binding
Similarity search - Function

Biological species

Rattus norvegicus (Norway rat)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.9 Å

Authors

Hibi, R. / Toma-Fukai, S. / Shimizu, T. / Hanaoka, K.

Funding support

Japan, 1items

Citation

Journal: Sci Rep / Year: 2023
Title: Discovery of a cystathionine gamma-lyase (CSE) selective inhibitor targeting active-site pyridoxal 5'-phosphate (PLP) via Schiff base formation.
Authors: Echizen, H. / Hanaoka, K. / Shimamoto, K. / Hibi, R. / Toma-Fukai, S. / Ohno, H. / Sasaki, E. / Komatsu, T. / Ueno, T. / Tsuchiya, Y. / Watanabe, Y. / Otsuka, T. / Saito, H. / Nagatoishi, S. ...

History

Deposition	Apr 26, 2023	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Feb 14, 2024	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	8j6n.cif.gz	951.2 KB	Display	PDBx/mmCIF format
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Others	Other downloads

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Validation report

Summary document	8j6n_validation.pdf.gz	3.8 MB	Display	wwPDB validaton report
Full document	8j6n_full_validation.pdf.gz	3.9 MB	Display
Data in XML	8j6n_validation.xml.gz	194.7 KB	Display
Data in CIF	8j6n_validation.cif.gz	274.4 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/j6/8j6n ftp://data.pdbj.org/pub/pdb/validation_reports/j6/8j6n	HTTPS FTP

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Related structure data

Similar structure data	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

Deposited unit

A: Cystathionine gamma-lyase

B: Cystathionine gamma-lyase

C: Cystathionine gamma-lyase

D: Cystathionine gamma-lyase

E: Cystathionine gamma-lyase

H: Cystathionine gamma-lyase

J: Cystathionine gamma-lyase

K: Cystathionine gamma-lyase

F: Cystathionine gamma-lyase

G: Cystathionine gamma-lyase

I: Cystathionine gamma-lyase

L: Cystathionine gamma-lyase

hetero molecules

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

1

A: Cystathionine gamma-lyase

B: Cystathionine gamma-lyase

C: Cystathionine gamma-lyase

D: Cystathionine gamma-lyase

hetero molecules

defined by author&software
Evidence: SAXS
174 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Cystathionine gamma-lyase

H: Cystathionine gamma-lyase

F: Cystathionine gamma-lyase

G: Cystathionine gamma-lyase

hetero molecules

defined by author&software
173 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

J: Cystathionine gamma-lyase

K: Cystathionine gamma-lyase

I: Cystathionine gamma-lyase

L: Cystathionine gamma-lyase

hetero molecules

defined by author&software
174 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	176.214, 184.121, 175.944
Angle α, β, γ (deg.)	90.00, 99.46, 90.00
Int Tables number	5
Space group name H-M	C121

Noncrystallographic symmetry (NCS)

NCS domain:
NCS domain segments:

Component-ID: _ / Beg auth comp-ID: GLY / Beg label comp-ID: GLY / Refine code: _

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	10 - 399	3 - 392
2	1	PRO	PRO	B	B	10 - 399	3 - 392
1	2	PRO	PRO	A	A	10 - 399	3 - 392
2	2	PRO	PRO	C	C	10 - 399	3 - 392
1	3	PRO	PRO	A	A	10 - 399	3 - 392
2	3	PRO	PRO	D	D	10 - 399	3 - 392
1	4	PRO	PRO	A	A	10 - 399	3 - 392
2	4	PRO	PRO	E	E	10 - 399	3 - 392
1	5	PRO	PRO	A	A	10 - 399	3 - 392
2	5	PRO	PRO	H	F	10 - 399	3 - 392
1	6	PRO	PRO	A	A	10 - 399	3 - 392
2	6	PRO	PRO	J	G	10 - 399	3 - 392
1	7	PRO	PRO	A	A	10 - 399	3 - 392
2	7	PRO	PRO	K	H	10 - 399	3 - 392
1	8	PRO	PRO	A	A	10 - 399	3 - 392
2	8	PRO	PRO	F	I	10 - 399	3 - 392
1	9	ALA	ALA	A	A	10 - 397	3 - 390
2	9	ALA	ALA	G	J	10 - 397	3 - 390
1	10	PRO	PRO	A	A	10 - 399	3 - 392
2	10	PRO	PRO	I	K	10 - 399	3 - 392
1	11	PRO	PRO	A	A	10 - 399	3 - 392
2	11	PRO	PRO	L	L	10 - 399	3 - 392
1	12	PRO	PRO	B	B	10 - 399	3 - 392
2	12	PRO	PRO	C	C	10 - 399	3 - 392
1	13	PRO	PRO	B	B	10 - 399	3 - 392
2	13	PRO	PRO	D	D	10 - 399	3 - 392
1	14	PRO	PRO	B	B	10 - 399	3 - 392
2	14	PRO	PRO	E	E	10 - 399	3 - 392
1	15	PRO	PRO	B	B	10 - 399	3 - 392
2	15	PRO	PRO	H	F	10 - 399	3 - 392
1	16	PRO	PRO	B	B	10 - 399	3 - 392
2	16	PRO	PRO	J	G	10 - 399	3 - 392
1	17	PRO	PRO	B	B	10 - 399	3 - 392
2	17	PRO	PRO	K	H	10 - 399	3 - 392
1	18	PRO	PRO	B	B	10 - 399	3 - 392
2	18	PRO	PRO	F	I	10 - 399	3 - 392
1	19	ALA	ALA	B	B	10 - 397	3 - 390
2	19	ALA	ALA	G	J	10 - 397	3 - 390
1	20	PRO	PRO	B	B	10 - 399	3 - 392
2	20	PRO	PRO	I	K	10 - 399	3 - 392
1	21	PRO	PRO	B	B	10 - 399	3 - 392
2	21	PRO	PRO	L	L	10 - 399	3 - 392
1	22	PRO	PRO	C	C	10 - 399	3 - 392
2	22	PRO	PRO	D	D	10 - 399	3 - 392
1	23	PRO	PRO	C	C	10 - 399	3 - 392
2	23	PRO	PRO	E	E	10 - 399	3 - 392
1	24	PRO	PRO	C	C	10 - 399	3 - 392
2	24	PRO	PRO	H	F	10 - 399	3 - 392
1	25	PRO	PRO	C	C	10 - 399	3 - 392
2	25	PRO	PRO	J	G	10 - 399	3 - 392
1	26	PRO	PRO	C	C	10 - 399	3 - 392
2	26	PRO	PRO	K	H	10 - 399	3 - 392
1	27	PRO	PRO	C	C	10 - 399	3 - 392
2	27	PRO	PRO	F	I	10 - 399	3 - 392
1	28	ALA	ALA	C	C	10 - 397	3 - 390
2	28	ALA	ALA	G	J	10 - 397	3 - 390
1	29	PRO	PRO	C	C	10 - 399	3 - 392
2	29	PRO	PRO	I	K	10 - 399	3 - 392
1	30	PRO	PRO	C	C	10 - 399	3 - 392
2	30	PRO	PRO	L	L	10 - 399	3 - 392
1	31	PRO	PRO	D	D	10 - 399	3 - 392
2	31	PRO	PRO	E	E	10 - 399	3 - 392
1	32	PRO	PRO	D	D	10 - 399	3 - 392
2	32	PRO	PRO	H	F	10 - 399	3 - 392
1	33	PRO	PRO	D	D	10 - 399	3 - 392
2	33	PRO	PRO	J	G	10 - 399	3 - 392
1	34	PRO	PRO	D	D	10 - 399	3 - 392
2	34	PRO	PRO	K	H	10 - 399	3 - 392
1	35	PRO	PRO	D	D	10 - 399	3 - 392
2	35	PRO	PRO	F	I	10 - 399	3 - 392
1	36	ALA	ALA	D	D	10 - 397	3 - 390
2	36	ALA	ALA	G	J	10 - 397	3 - 390
1	37	PRO	PRO	D	D	10 - 399	3 - 392
2	37	PRO	PRO	I	K	10 - 399	3 - 392
1	38	PRO	PRO	D	D	10 - 399	3 - 392
2	38	PRO	PRO	L	L	10 - 399	3 - 392
1	39	PRO	PRO	E	E	10 - 399	3 - 392
2	39	PRO	PRO	H	F	10 - 399	3 - 392
1	40	PRO	PRO	E	E	10 - 399	3 - 392
2	40	PRO	PRO	J	G	10 - 399	3 - 392
1	41	PRO	PRO	E	E	10 - 399	3 - 392
2	41	PRO	PRO	K	H	10 - 399	3 - 392
1	42	PRO	PRO	E	E	10 - 399	3 - 392
2	42	PRO	PRO	F	I	10 - 399	3 - 392
1	43	ALA	ALA	E	E	10 - 397	3 - 390
2	43	ALA	ALA	G	J	10 - 397	3 - 390
1	44	PRO	PRO	E	E	10 - 399	3 - 392
2	44	PRO	PRO	I	K	10 - 399	3 - 392
1	45	PRO	PRO	E	E	10 - 399	3 - 392
2	45	PRO	PRO	L	L	10 - 399	3 - 392
1	46	PRO	PRO	H	F	10 - 399	3 - 392
2	46	PRO	PRO	J	G	10 - 399	3 - 392
1	47	PRO	PRO	H	F	10 - 399	3 - 392
2	47	PRO	PRO	K	H	10 - 399	3 - 392
1	48	PRO	PRO	H	F	10 - 399	3 - 392
2	48	PRO	PRO	F	I	10 - 399	3 - 392
1	49	ALA	ALA	H	F	10 - 397	3 - 390
2	49	ALA	ALA	G	J	10 - 397	3 - 390
1	50	PRO	PRO	H	F	10 - 399	3 - 392
2	50	PRO	PRO	I	K	10 - 399	3 - 392
1	51	PRO	PRO	H	F	10 - 399	3 - 392
2	51	PRO	PRO	L	L	10 - 399	3 - 392
1	52	PRO	PRO	J	G	10 - 399	3 - 392
2	52	PRO	PRO	K	H	10 - 399	3 - 392
1	53	PRO	PRO	J	G	10 - 399	3 - 392
2	53	PRO	PRO	F	I	10 - 399	3 - 392
1	54	ALA	ALA	J	G	10 - 397	3 - 390
2	54	ALA	ALA	G	J	10 - 397	3 - 390
1	55	PRO	PRO	J	G	10 - 399	3 - 392
2	55	PRO	PRO	I	K	10 - 399	3 - 392
1	56	PRO	PRO	J	G	10 - 399	3 - 392
2	56	PRO	PRO	L	L	10 - 399	3 - 392
1	57	PRO	PRO	K	H	10 - 399	3 - 392
2	57	PRO	PRO	F	I	10 - 399	3 - 392
1	58	ALA	ALA	K	H	10 - 397	3 - 390
2	58	ALA	ALA	G	J	10 - 397	3 - 390
1	59	PRO	PRO	K	H	10 - 399	3 - 392
2	59	PRO	PRO	I	K	10 - 399	3 - 392
1	60	PRO	PRO	K	H	10 - 399	3 - 392
2	60	PRO	PRO	L	L	10 - 399	3 - 392
1	61	ALA	ALA	F	I	10 - 397	3 - 390
2	61	ALA	ALA	G	J	10 - 397	3 - 390
1	62	PRO	PRO	F	I	10 - 399	3 - 392
2	62	PRO	PRO	I	K	10 - 399	3 - 392
1	63	PRO	PRO	F	I	10 - 399	3 - 392
2	63	PRO	PRO	L	L	10 - 399	3 - 392
1	64	ALA	ALA	G	J	10 - 397	3 - 390
2	64	ALA	ALA	I	K	10 - 397	3 - 390
1	65	ALA	ALA	G	J	10 - 397	3 - 390
2	65	ALA	ALA	L	L	10 - 397	3 - 390
1	66	PRO	PRO	I	K	10 - 399	3 - 392
2	66	PRO	PRO	L	L	10 - 399	3 - 392

NCS ensembles :

#1: Protein	Cystathionine gamma-lyase / Cysteine-protein sulfhydrase / Gamma-cystathionase Mass: 42952.457 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Rattus norvegicus (Norway rat) / Gene: Cth, CSE / Production host: Escherichia coli (E. coli) / References: UniProt: Q9EQS4, cystathionine gamma-lyase
#2: Chemical	ChemComp-TVJ / [6-methyl-4-[(~{E})-(oxamoylhydrazinylidene)methyl]-5-oxidanyl-pyridin-3-yl]methyl dihydrogen phosphate Mass: 332.207 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C₁₀H₁₃N₄O₇P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 2979 / Source method: isolated from a natural source / Formula: H₂O
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: 2.73 Å³/Da / Density % sol: 54.96 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop Details: 0.18 M tri-Ammonium citrate, 20% Polyethylene glycol 3,350

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SPring-8 / Beamline: BL44XU / Wavelength: 0.9 Å
Detector	Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 27, 2016
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9 Å / Relative weight: 1
Reflection	Resolution: 1.9→48.98 Å / Num. obs: 430998 / % possible obs: 99.4 % / Redundancy: 3.8 % / CC_1/2: 0.994 / Net I/σ(I): 7.8
Reflection shell	Resolution: 1.9→1.93 Å / Num. unique obs: 20919 / CC_1/2: 0.729

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Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
XDS		data reduction
Aimless		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.9→48.98 Å / Cor.coef. F_o:F_c: 0.968 / Cor.coef. F_o:F_c free: 0.958 / SU B: 3.143 / SU ML: 0.089 / Cross valid method: THROUGHOUT / ESU R: 0.133 / ESU R Free: 0.118 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1957	21313	5 %	RANDOM
R_work	0.17247	-	-	-
obs	0.17362	409120	99.35 %	-

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: 22.575 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0 Å²	-0 Å²	-0 Å²
2-	-	0 Å²	0 Å²
3-	-	-	0 Å²

Refinement step

Cycle: 1 / Resolution: 1.9→48.98 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	35980	0	344	2979	39303

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.013	37627
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	36260
X-RAY DIFFRACTION	r_angle_refined_deg	1.584	1.64	51129
X-RAY DIFFRACTION	r_angle_other_deg	1.401	1.575	83774
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.217	5	4875
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	31.714	21.957	1753
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.814	15	6516
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.633	15	208
X-RAY DIFFRACTION	r_chiral_restr	0.083	0.2	5014
X-RAY DIFFRACTION	r_gen_planes_refined	0.008	0.02	42474
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	8278
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	2.09	2.109	18918
X-RAY DIFFRACTION	r_mcbond_other	2.088	2.109	18917
X-RAY DIFFRACTION	r_mcangle_it	2.989	3.153	23681
X-RAY DIFFRACTION	r_mcangle_other	2.99	3.153	23682
X-RAY DIFFRACTION	r_scbond_it	3.394	2.515	18709
X-RAY DIFFRACTION	r_scbond_other	3.394	2.515	18710
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	5.308	3.598	27347
X-RAY DIFFRACTION	r_long_range_B_refined	6.621	26.008	41854
X-RAY DIFFRACTION	r_long_range_B_other	6.547	25.716	41278
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	12810	0.05
1	2	B	12810	0.05
2	1	A	12811	0.05
2	2	C	12811	0.05
3	1	A	12821	0.05
3	2	D	12821	0.05
4	1	A	12793	0.05
4	2	E	12793	0.05
5	1	A	12754	0.05
5	2	H	12754	0.05
6	1	A	12794	0.05
6	2	J	12794	0.05
7	1	A	12751	0.05
7	2	K	12751	0.05
8	1	A	12816	0.05
8	2	F	12816	0.05
9	1	A	12677	0.05
9	2	G	12677	0.05
10	1	A	12774	0.05
10	2	I	12774	0.05
11	1	A	12737	0.06
11	2	L	12737	0.06
12	1	B	12865	0.05
12	2	C	12865	0.05
13	1	B	12823	0.06
13	2	D	12823	0.06
14	1	B	12820	0.06
14	2	E	12820	0.06
15	1	B	12801	0.06
15	2	H	12801	0.06
16	1	B	12829	0.06
16	2	J	12829	0.06
17	1	B	12811	0.05
17	2	K	12811	0.05
18	1	B	12832	0.06
18	2	F	12832	0.06
19	1	B	12714	0.05
19	2	G	12714	0.05
20	1	B	12821	0.06
20	2	I	12821	0.06
21	1	B	12774	0.06
21	2	L	12774	0.06
22	1	C	12919	0.05
22	2	D	12919	0.05
23	1	C	12875	0.05
23	2	E	12875	0.05
24	1	C	12857	0.05
24	2	H	12857	0.05
25	1	C	12867	0.05
25	2	J	12867	0.05
26	1	C	12820	0.05
26	2	K	12820	0.05
27	1	C	12870	0.05
27	2	F	12870	0.05
28	1	C	12760	0.05
28	2	G	12760	0.05
29	1	C	12854	0.05
29	2	I	12854	0.05
30	1	C	12862	0.05
30	2	L	12862	0.05
31	1	D	12821	0.05
31	2	E	12821	0.05
32	1	D	12806	0.05
32	2	H	12806	0.05
33	1	D	12833	0.05
33	2	J	12833	0.05
34	1	D	12794	0.05
34	2	K	12794	0.05
35	1	D	12848	0.05
35	2	F	12848	0.05
36	1	D	12717	0.05
36	2	G	12717	0.05
37	1	D	12802	0.06
37	2	I	12802	0.06
38	1	D	12811	0.05
38	2	L	12811	0.05
39	1	E	12766	0.05
39	2	H	12766	0.05
40	1	E	12811	0.05
40	2	J	12811	0.05
41	1	E	12730	0.06
41	2	K	12730	0.06
42	1	E	12806	0.05
42	2	F	12806	0.05
43	1	E	12660	0.05
43	2	G	12660	0.05
44	1	E	12796	0.05
44	2	I	12796	0.05
45	1	E	12716	0.05
45	2	L	12716	0.05
46	1	H	12785	0.06
46	2	J	12785	0.06
47	1	H	12827	0.04
47	2	K	12827	0.04
48	1	H	12811	0.05
48	2	F	12811	0.05
49	1	H	12757	0.04
49	2	G	12757	0.04
50	1	H	12794	0.05
50	2	I	12794	0.05
51	1	H	12833	0.04
51	2	L	12833	0.04
52	1	J	12820	0.05
52	2	K	12820	0.05
53	1	J	12896	0.04
53	2	F	12896	0.04
54	1	J	12742	0.05
54	2	G	12742	0.05
55	1	J	12854	0.05
55	2	I	12854	0.05
56	1	J	12788	0.06
56	2	L	12788	0.06
57	1	K	12806	0.05
57	2	F	12806	0.05
58	1	K	12761	0.04
58	2	G	12761	0.04
59	1	K	12765	0.06
59	2	I	12765	0.06
60	1	K	12799	0.05
60	2	L	12799	0.05
61	1	F	12730	0.05
61	2	G	12730	0.05
62	1	F	12833	0.06
62	2	I	12833	0.06
63	1	F	12796	0.06
63	2	L	12796	0.06
64	1	G	12710	0.05
64	2	I	12710	0.05
65	1	G	12757	0.04
65	2	L	12757	0.04
66	1	I	12768	0.05
66	2	L	12768	0.05

LS refinement shell

Resolution: 1.9→1.949 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.266	1603	-
R_work	0.263	30173	-
obs	-	-	99.8 %

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