6H7P

Reductive Aminase from Aspergillus terreus in complex with NADPH4, cyclohexanone and allyl amine

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	2017-03-12
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	39.206, 162.830, 49.681
Unit cell angles	90.00, 108.67, 90.00

Refinement procedure

Resolution	40.740 - 1.790
R-factor	0.24858
Rwork	0.247
R-free	0.27175
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6eod
RMSD bond length	0.010
RMSD bond angle	1.316
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.070	1.830
High resolution limit [Å]	1.790	1.790
Rmerge	0.060	0.330
Rpim	0.050	0.270
Number of reflections	52888	3236
<I/σ(I)>	10.5	2.5
Completeness [%]	95.8	99.8
Redundancy	3.8	4.1
CC(1/2)	0.990	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	100 mM Tris-HCl pH 8.5, 34% PEG 3350, 0.2M MgCl2