4G5D

X-ray crystal structure of Prostaglandin f synthase from Leishmania major Friedlin bound to NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-05
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	94.660, 34.590, 106.950
Unit cell angles	90.00, 102.98, 90.00

Refinement procedure

Resolution	46.189 - 1.800
R-factor	0.1744
Rwork	0.172
R-free	0.21760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f40
RMSD bond length	0.009
RMSD bond angle	1.332
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.8_1069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.096	0.036	0.515
Number of reflections	61422	799	4020
<I/σ(I)>	13.36	35.51	2.62
Completeness [%]	96.5	98.8	86.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	JCSG+ B8: 10% PEG8000, 200 mM magnesium chloride, 100 mM Tris, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K