4FZI

Crystal structure of prostaglandin F synthase from Trypanosoma cruzi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.3
Synchrotron site	ALS
Beamline	5.0.3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9765
Spacegroup name	P 1 21 1
Unit cell lengths	54.560, 66.620, 87.310
Unit cell angles	90.00, 94.29, 90.00

Refinement procedure

Resolution	50.000 - 2.600
R-factor	0.1879
Rwork	0.186
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4f40
RMSD bond length	0.013
RMSD bond angle	1.497
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.088	0.020	0.529
Number of reflections	19336	236	1416
<I/σ(I)>	17.75	61.6	3.35
Completeness [%]	99.7	97.5	99.5
Redundancy	4.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	TrcrA.00019.a.B1 PW35698 at 18 mg/mL against Morpheus screen condition H1: 0.1 M MES/imidazole, pH 6.5, 10% PEG20000, 20% PEG550 MME, 0.02 M glutamic acid, glycine, serine, alanine, and lysine, crystal tracking ID 234961h1, kyb3-12, VAPOR DIFFUSION, SITTING DROP, temperature 289K