5IRQ

Human cytochrome P450 17A1 bound to inhibitors (R)- and (S)- orteronel

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	100
Detector technology	CCD
Collection date	2014-04-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	90.168, 153.204, 168.119
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.285 - 2.202
R-factor	0.2037
Rwork	0.201
R-free	0.24860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3swz
RMSD bond length	0.005
RMSD bond angle	0.618
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX ((1.10pre_2124: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.285	2.320
High resolution limit [Å]	2.202	2.202
Number of reflections	118120
<I/σ(I)>	14	0.5
Completeness [%]	99.8	99
Redundancy	7.4	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	175 mM Tris-HCl, pH 8.0, 30% w/v PEG3350, 200 mM lithium sulfate, 12% glycerol