6IAU

Amine Dehydrogenase from Cystobacter fuscus in complex with NADP+ and cyclohexylamine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	120
Detector technology	PIXEL
Collection date	2018-09-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97950
Spacegroup name	P 21 21 21
Unit cell lengths	51.000, 87.000, 143.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.240 - 1.970
R-factor	0.19144
Rwork	0.190
R-free	0.21734
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6GET
RMSD bond length	0.010
RMSD bond angle	1.684
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.240	2.020
High resolution limit [Å]	1.970	1.970
Rmerge	0.130	0.750
Rpim	0.080	0.430
Number of reflections	45901	3174
<I/σ(I)>	9.2	2.4
Completeness [%]	100.0
Redundancy	7.7
CC(1/2)	1.000	0.850

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	2.0 M ammonium sulfate, 0.1 M Tris-HCl pH 8.5; 10 mM NADP+; 20 mM cyclohexylamine