5OJL

Imine Reductase from Aspergillus terreus in complex with NADPH4 and dibenz[c,e]azepine

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	2017-05-08
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.928190
Spacegroup name	C 2 2 21
Unit cell lengths	53.329, 61.128, 167.811
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.950 - 1.560
R-factor	0.23724
Rwork	0.235
R-free	0.27780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5a9s
RMSD bond length	0.024
RMSD bond angle	2.173
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.950	1.590
High resolution limit [Å]	1.560	1.560
Rmerge	0.040	0.750
Rpim	0.020	0.410
Number of reflections	39537	1897
<I/σ(I)>	23.5	2.3
Completeness [%]	100.0	100
Redundancy	8.1	8.4
CC(1/2)	1.000	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	298	0.1 M Bis-tris pH 5.5. 25% w/v PEG 3350 0.2 M NaCl