3TIK

Sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in complex with the tipifarnib derivative 6-((4-chlorophenyl)(methoxy)(1-methyl-1H-imidazol-5-yl)methyl)-4-(2,6-difluorophenyl)-1-methylquinolin-2(1H)-one

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	2011-08-07
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	59.722, 79.715, 117.521
Unit cell angles	74.47, 81.58, 68.05

Refinement procedure

Resolution	30.000 - 2.050
R-factor	0.18887
Rwork	0.186
R-free	0.24338
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g1q
RMSD bond length	0.009
RMSD bond angle	1.135
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (for MR)
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.049	0.695
Number of reflections	115222
<I/σ(I)>	43.6	2.8
Completeness [%]	94.0	95.4
Redundancy	6	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	297	POTASSIUM PHOSPHATE, SODIUM CHLORIDE, GLYCEROL, PEG 5000, n-TETRADECYL-BETA-D-MALTOSIDE, 6-((4-CHLOROPHENYL)(METHOXY)(1-METHYL-1H-IMIDAZOL-YL)METHYL)-4-(2,6-DIFLUOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE, pH 7.4, VAPOR DIFFUSION, temperature 297K