6TOE

Imine Reductase from Myxococcus stipitatus V8 variant in complex with NAD+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-04-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.91587
Spacegroup name	P 65
Unit cell lengths	199.412, 199.412, 97.940
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.940 - 2.780
R-factor	0.1937
Rwork	0.192
R-free	0.22790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ocm
RMSD bond length	0.008
RMSD bond angle	1.553
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.970	2.860
High resolution limit [Å]	2.780	2.780
Rmerge	0.170	0.910
Rpim	0.050	0.290
Number of reflections	55975	4545
<I/σ(I)>	16.1	4
Completeness [%]	100.0
Redundancy	20.4
CC(1/2)	1.000	0.910

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	0.1 M HEPES pH 7.0; 20% (w/v) PEG 6K; o.2 M ammonium choride