8WHG

imine reductase mutant - M3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL02U1
Synchrotron site	SSRF
Beamline	BL02U1
Temperature [K]	80
Detector technology	PIXEL
Collection date	2023-09-15
Detector	DECTRIS EIGER2 S 9M
Wavelength(s)	0.979183
Spacegroup name	C 1 2 1
Unit cell lengths	335.102, 96.071, 103.790
Unit cell angles	90.00, 100.48, 90.00

Refinement procedure

Resolution	102.060 - 2.710
R-factor	0.2308
Rwork	0.230
R-free	0.27090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	6.581
Data reduction software	XDS (V2023)
Data scaling software	XDS (V2023)
Phasing software	PHASER (2.7.0)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.080	2.780
High resolution limit [Å]	2.710	2.710
Rmerge	0.140	0.665
Rmeas	0.152	0.741
Rpim	0.060	0.320
Total number of observations	558118	32908
Number of reflections	87190	6360
<I/σ(I)>	7.2	2.2
Completeness [%]	98.9
Redundancy	6.4	5.2
CC(1/2)	0.985	0.674

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291.15	PEG3350,sodium chloride, Bis-Tris