4R1Z

Zebra fish cytochrome P450 17A1 with Abiraterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-10
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.734
Spacegroup name	P 31 2 1
Unit cell lengths	136.630, 136.630, 135.441
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.000 - 3.300
R-factor	0.17348
Rwork	0.168
R-free	0.23824
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.742
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.000	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.111	0.451
Number of reflections	22308
<I/σ(I)>	56.2	11.86
Completeness [%]	99.9	100
Redundancy	21.7	22.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	100 mM Imidazole, 1M Sodium Acetate, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K