6TO4

Imine Reductase from Myxococcus stipitatus in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-01-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 1 21 1
Unit cell lengths	118.707, 42.584, 121.404
Unit cell angles	90.00, 110.37, 90.00

Refinement procedure

Resolution	49.320 - 2.290
R-factor	0.2131
Rwork	0.212
R-free	0.23950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ocm
RMSD bond length	0.009
RMSD bond angle	1.365
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.320	2.360
High resolution limit [Å]	2.290	2.290
Rmerge	0.090	0.830
Rpim	0.030	0.280
Number of reflections	52197	4505
<I/σ(I)>	20.9	3.4
Completeness [%]	100.0
Redundancy	18.1
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100 mM Tris-HCl pH 8.5; 300 mM NaCl; 0.2 M ammonium acetate; 25% (w/v) PEG 3350; 5 mM NADP+