5UYS

Human steroidogenic cytochrome P450 17A1 with 3alphaOH-5alpha-abiraterone analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-07-19
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	89.759, 153.180, 168.885
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.286 - 2.392
R-factor	0.1924
Rwork	0.190
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3swz
RMSD bond length	0.007
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.8.2_1309)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.290	2.520
High resolution limit [Å]	2.390	2.390
Rpim	0.067
Number of reflections	92392	13193
<I/σ(I)>	11.5	1.5
Completeness [%]	99.8	98.6
Redundancy	7.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	175 mM Tris HCl, pH 8.5, 30% PEG-3350, 300 mM LiSO4, 3% glycerol