3SWZ

Human Cytochrome P450 17A1 in complex with TOK-001

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	2011-06-18
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 21 21 21
Unit cell lengths	91.415, 152.090, 167.656
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.080 - 2.400
R-factor	0.226
Rwork	0.223
R-free	0.28800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ruk
RMSD bond length	0.016
RMSD bond angle	1.760
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	PHASER (MR)
Refinement software	REFMAC (6.1.13)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.080	2.460
High resolution limit [Å]	2.400	2.400
Number of reflections	92007
<I/σ(I)>	13.1	2.9
Completeness [%]	100.0	100
Redundancy	15	15.1

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