4GIE

Crystal structure of prostaglandin F synthase from Trypanosoma cruzi bound to NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.1
Synchrotron site	ALS
Beamline	5.0.1
Temperature [K]	100
Detector technology	CCD
Collection date	2012-07-27
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9774
Spacegroup name	C 1 2 1
Unit cell lengths	155.540, 50.340, 37.600
Unit cell angles	90.00, 94.23, 90.00

Refinement procedure

Resolution	29.870 - 1.250
R-factor	0.1202
Rwork	0.119
R-free	0.13620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4fzi
RMSD bond length	0.007
RMSD bond angle	1.448
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000		1.280
High resolution limit [Å]	1.250	5.590	1.250
Rmerge	0.062	0.023	0.369
Number of reflections	75887	932	4767
<I/σ(I)>	23.41	64.1	5.29
Completeness [%]	94.7	97.9	81
Redundancy	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	289	TrcrA.00019.a.B1 at 20 mg/mL with 2 mM NADP against Index G6: 0.2 M ammonium acetate, 0.1 M Bis-Tris, pH 5.5, 25% PEG3350, cryoprotectant: 15% ethylene glycol, crystal tracking ID 235869g6, unique puck ID pzu9-6, VAPOR DIFFUSION, SITTING DROP, temperature 289K