8A3X

Imine Reductase from Ensifer adhaerens in complex with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2020-02-20
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	90.959, 57.535, 116.441
Unit cell angles	90.00, 94.96, 90.00

Refinement procedure

Resolution	58.000 - 2.580
R-factor	0.238
Rwork	0.236
R-free	0.28080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ocm
RMSD bond length	0.006
RMSD bond angle	1.495
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	58.000	2.690
High resolution limit [Å]	2.580	2.580
Rmerge	0.170	1.170
Rpim	0.150	0.970
Number of reflections	38177	4621
<I/σ(I)>	4.4	0.9
Completeness [%]	99.7
Redundancy	4.1
CC(1/2)	0.990	0.670

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	279	30% (w/v) PEG 2000 MME; 0.2 M KSCN; protein at 50 mg mL-1