5O98

Binary complex of Catharanthus roseus Vitrosamine Synthase with NADP+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	58.830, 61.020, 162.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.300 - 1.550
R-factor	0.1701
Rwork	0.169
R-free	0.19030
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o26
RMSD bond length	0.010
RMSD bond angle	1.497
Data reduction software	XDS
Data scaling software	Aimless (0.5.14)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	55.300	55.300	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.076	0.095	1.120
Rmeas	0.080	0.100	1.255
Rpim	0.024	0.032	0.549
Number of reflections	85013
<I/σ(I)>	17
Completeness [%]	99.5	99.9	96.5
Redundancy	9	9.7	4.7
CC(1/2)	0.997	0.993	0.614

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NULL