6EOH

Reductive Aminase from Aspergillus terreus in complex with NADPH and ethyl levulinate

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	2016-09-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	38.950, 162.954, 48.155
Unit cell angles	90.00, 106.84, 90.00

Refinement procedure

Resolution	81.480 - 1.850
R-factor	0.21911
Rwork	0.217
R-free	0.25539
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5g6s
RMSD bond length	0.017
RMSD bond angle	1.856
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]	81.480	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.050	0.600
Rpim	0.040	0.520
Number of reflections	48258	2962
<I/σ(I)>	13	2.3
Completeness [%]	99.0	100
Redundancy	4	4.1
CC(1/2)	1.000	0.880

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	50 mM Tris-HCl pH 7.5; 25% PEG 3350; 0.2 M MgCl2; 2mM NADPH; 5mM ester ligand