3G1Q

Crystal structure of sterol 14-alpha demethylase (CYP51) from Trypanosoma brucei in ligand free state

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	2008-11-01
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	59.823, 79.874, 117.146
Unit cell angles	74.21, 81.56, 68.49

Refinement procedure

Resolution	28.620 - 1.890
R-factor	0.19716
Rwork	0.195
R-free	0.23423
Structure solution method	combination of MR and Fe-SAD
Starting model (for MR)	2ve4
RMSD bond length	0.026
RMSD bond angle	1.894
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	REFMAC (5.4.0061)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.970
High resolution limit [Å]	1.890	1.890
Rmerge	0.060	0.472
Number of reflections	150278
<I/σ(I)>	18.5	3.1
Completeness [%]	97.8	96.7
Redundancy	4	3.8

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 , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K
1	VAPOR DIFFUSION, HANGING DROP	7.3	298	PEG 3350, POTASSIUM PHOSPHATE, n-TETRADECYL-BETA-D-MALTOSIDE, SODIUM CHLORIDE , pH 7.3, VAPOR DIFFUSION, HANGING DROP, temperature 298K