6WR0

Human steroidogenic cytochrome P450 17A1 with 3-keto-delta4-abiraterone analog

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-07-26
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	90.347, 152.981, 168.499
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.810 - 2.700
R-factor	0.2109
Rwork	0.209
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3swz
RMSD bond length	0.017
RMSD bond angle	1.391
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.810	2.850
High resolution limit [Å]	2.700	2.700
Rpim	0.061	0.552
Number of reflections	64672	9236
<I/σ(I)>	12.9	1.7
Completeness [%]	99.7	98.4
Redundancy	6.7	6.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	175 mM Tris HCl, pH 8.5, 30% PEG-3350, 350 mM LiSO4, and 3% glycerol