6SLE

Structure of Reductive Aminase from Neosartorya fumigata in complex with NADP+

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	2016-04-30
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97631
Spacegroup name	P 1
Unit cell lengths	66.387, 89.312, 97.932
Unit cell angles	105.56, 90.00, 93.99

Refinement procedure

Resolution	48.280 - 2.770
R-factor	0.2896
Rwork	0.286
R-free	0.35730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6e0d
RMSD bond length	0.008
RMSD bond angle	1.673
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.280	2.850
High resolution limit [Å]	2.770	2.770
Rmerge	0.140	0.900
Rpim	0.140	0.900
Number of reflections	53924	4393
<I/σ(I)>	5.2	1.3
Completeness [%]	98.1
Redundancy	3.4
CC(1/2)	0.990	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	20% PEG 6000; 0.2 M CaCl2; 0.1M HEPES pH 7.0