6EOI

Reductive Aminase from Aspergillus terreus in complex with NADPH and ethyl-5-oxohexanoate

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	2016-06-19
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 1 21 1
Unit cell lengths	39.128, 165.040, 46.527
Unit cell angles	90.00, 105.36, 90.00

Refinement procedure

Resolution	82.520 - 1.760
R-factor	0.18432
Rwork	0.182
R-free	0.22946
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g6s
RMSD bond length	0.018
RMSD bond angle	1.789
Data reduction software	xia2
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	82.520	1.790
High resolution limit [Å]	1.760	1.760
Rmerge	0.040	0.570
Rpim	0.040	0.470
Number of reflections	55478	3171
<I/σ(I)>	13.9	2.5
Completeness [%]	99.0	98.1
Redundancy	4.2	4.1
CC(1/2)	1.000	0.940

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	50 mM Tris-HCl pH 7.5; 0.2 M MgCL2; 25% PEG 3350; 2 mM NADPH; 5 mM ester substrate