6CIZ

Human Cytochrome P450 17A1 in complex with inhibitor: abiraterone C6 nitrile

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	2014-02-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	89.623, 153.351, 168.997
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.338 - 2.601
R-factor	0.1878
Rwork	0.185
R-free	0.24300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3swz
RMSD bond length	0.003
RMSD bond angle	0.605
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.310	2.740
High resolution limit [Å]	2.600	2.600
Rpim	0.062	0.530
Number of reflections	71754	10016
<I/σ(I)>	10.8	1.7
Completeness [%]	99.3	96.2
Redundancy	6.6	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	0.175 M Tris, pH 8.5 containing 35% PEG 3350, 3% glycerol, and 0.250-0.275 M lithium sulfate