3GW9

Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei bound to an inhibitor N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-16
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	60.078, 79.113, 115.998
Unit cell angles	74.74, 79.13, 68.57

Refinement procedure

Resolution	37.480 - 1.870
R-factor	0.19111
Rwork	0.189
R-free	0.23830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g1q
RMSD bond length	0.017
RMSD bond angle	1.549
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (for MR)
Refinement software	REFMAC (5.5.0070)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.480	1.900
High resolution limit [Å]	1.870	1.870
Rmerge	0.050	0.603
Number of reflections	144527
<I/σ(I)>	28	1.8
Completeness [%]	97.0	91.7
Redundancy	3.9	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE, N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-phenyl-1,3,4-oxaziazol-2-yl)benzamide , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K