6ESS

Artificial imine reductase mutant S112A-N118P-K121A-S122M

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	I 41 2 2
Unit cell lengths	58.079, 58.079, 185.125
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.300 - 1.910
R-factor	0.27806
Rwork	0.276
R-free	0.32697
RMSD bond length	0.019
RMSD bond angle	2.628
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.300	1.810
High resolution limit [Å]	1.910	1.780
Rmerge	0.082	2.440
Number of reflections	12759	824
<I/σ(I)>	10.2	1.6
Completeness [%]	99.6	98
Redundancy	11.2
CC(1/2)		0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4	295	2.0 M ammonium sulfate, 0.1 M sodium acetate, pH 4.0