4XS3

Crystal structure of a metabolic reductase with (E)-1-benzyl-5-((1-methyl-5-oxo-2-thioxoimidazolidin-4-ylidene)methyl)pyridin-2(1H)-one

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 43 21 2
Unit cell lengths	82.586, 82.586, 306.599
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.924 - 3.291
R-factor	0.2293
Rwork	0.226
R-free	0.28310
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.987
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall
Low resolution limit [Å]	40.900
High resolution limit [Å]	3.291
Number of reflections	16627
<I/σ(I)>	8.5
Completeness [%]	90.6
Redundancy	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	EVAPORATION	5.6	293	10 mM NADPH and 10 mM CaCl2 in a solution of 1.75 M (NH4)2SO4 and 0.1 M NaAc (pH 5.6), VAPOR DIFFUSION, HANGING DROP, temperature 293K