8OZV

Imine Reductase from Ajellomyces dermatitidis in complex with 2,2-difluoroacetophenone

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	2017-12-09
Detector	DECTRIS EIGER2 XE 9M
Wavelength(s)	0.97950
Spacegroup name	P 31 2 1
Unit cell lengths	74.000, 74.000, 112.077
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.220 - 1.520
R-factor	0.13233
Rwork	0.132
R-free	0.14714
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.974
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.220	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.030	0.080
Rpim	0.014	0.030
Number of reflections	55313	2742
<I/σ(I)>	52.1	24
Completeness [%]	100.0
Redundancy	12
CC(1/2)	1.000	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.6	298	100 mM PO4 buffer pH 8.6; 0.2 M MgCl2; 20% (w/v) PEG 3350; 2M NADP+; 10 mM ligand