6CHI

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

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	89.424, 154.108, 167.891
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.673 - 2.698
R-factor	0.1895
Rwork	0.187
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3swz
RMSD bond length	0.003
RMSD bond angle	0.562
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155:0000))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.673	2.840
High resolution limit [Å]	2.698	2.698
Rpim	0.054	0.536
Number of reflections	64275	9066
<I/σ(I)>	14.6	1.6
Completeness [%]	99.5	97.6
Redundancy	6.6	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