8J82

GaHNL-12gen (artificial S-hydroxynitrile lyase generated by GAOptimizer)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-5A
Synchrotron site	Photon Factory
Beamline	BL-5A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-05-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	85.744, 86.398, 135.038
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.210 - 1.690
R-factor	0.1616
Rwork	0.160
R-free	0.19790
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.300	1.780
High resolution limit [Å]	1.690	1.690
Number of reflections	112048	11012
<I/σ(I)>	31.8
Completeness [%]	100.0
Redundancy	19.7
CC(1/2)	1.000	0.979

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	20% (w/v) Polyethylene glycol 3350, 0.2 M potassium chloride