8A5Z

Imine Reductase from Ensifer adhaerens A208N mutant 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]	100
Detector technology	PIXEL
Collection date	2022-05-27
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 21 21 21
Unit cell lengths	81.000, 89.000, 94.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	64.630 - 2.310
R-factor	0.1998
Rwork	0.198
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8a3x
RMSD bond length	0.010
RMSD bond angle	1.716
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.630	2.390
High resolution limit [Å]	2.310	2.310
Rmerge	0.180	1.040
Rpim	0.050	0.300
Number of reflections	30238	2921
<I/σ(I)>	10.2	1.3
Completeness [%]	100.0	100
Redundancy	13.4	12.6
CC(1/2)	1.000	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	279	20 % mPEG 3350 w/v, 3% propan-1-ol v/v, 0.1 M NaI and 0.1 M bis tris propane