4C27

Crystal structure of Trypanosoma cruzi CYP51 bound to the inhibitor (R)-N-(3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl)-2-fluoro-4-(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	110
Detector technology	CCD
Collection date	2013-07-26
Detector	MARRESERCH
Spacegroup name	P 21 21 21
Unit cell lengths	73.104, 79.158, 176.945
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.360 - 1.950
R-factor	0.18578
Rwork	0.183
R-free	0.23324
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4c0c
RMSD bond length	0.019
RMSD bond angle	1.979
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0032)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	88.470	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.170	1.460
Number of reflections	75330
<I/σ(I)>	8.3	1.5
Completeness [%]	99.5	96.4
Redundancy	7.4	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.5		0.4 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE PH 4.5, 28% PEG 3350, 2% 2,5-HEXANEDIOL