3RUK

Human Cytochrome P450 CYP17A1 in complex with Abiraterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-26
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	85.813, 152.098, 172.882
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.490 - 2.600
R-factor	0.222
Rwork	0.218
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	CYP2R1
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	BALBES
Refinement software	REFMAC (6.1.13)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.490	2.670
High resolution limit [Å]	2.600	2.600
Number of reflections	70364
<I/σ(I)>	9.6	2.1
Completeness [%]	100.0	100
Redundancy	7.5	7.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	298	30% PEG 3350, 0.175 M Tris, 0.30 M ammonium sulfate, 3% glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K