6WW0

Human steroidogenic cytochrome P450 17A1 with 3-keto-5alpha-abiraterone analog

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	2015-02-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979531
Spacegroup name	P 21 21 21
Unit cell lengths	85.722, 151.182, 169.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.680 - 2.010
R-factor	0.1871
Rwork	0.185
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5irq
RMSD bond length	0.014
RMSD bond angle	1.347
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.680	2.110
High resolution limit [Å]	2.000	2.000
Rpim	0.066	0.717
Number of reflections	146679	20040
<I/σ(I)>	8.5	1.5
Completeness [%]	98.8	93.5
Redundancy	10.3	9.5
CC(1/2)	0.994	0.486

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293.15	175 mM Tris HCl (pH = 8.5), 30% PEG 3350, 300 mM LiSO4, 3% glycerol