8HWY

Ancestral imine reductase mutant N559_M6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-28
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 1 21 1
Unit cell lengths	60.336, 71.762, 65.108
Unit cell angles	90.00, 113.20, 90.00

Refinement procedure

Resolution	52.200 - 2.320
R-factor	0.1727
Rwork	0.170
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	8.852
Data reduction software	DIALS (3.14.1)
Data scaling software	Aimless (0.7.7)
Phasing software	PHENIX (1.20.1)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.840	2.380
High resolution limit [Å]	2.320	2.320
Number of reflections	22088	5668
<I/σ(I)>	15.5
Completeness [%]	99.3
Redundancy	5.9	3.9
CC(1/2)	0.997	0.957

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	25% PEG3350, 0.1M Bis-Tris (pH = 6.5), 0.2 M NaCl