8FDA

Human Cytochrome P450 17A1 in complex with steroidal isonitrile inhibitor

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	2022-02-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	86.130, 152.275, 171.587
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.960 - 2.200
R-factor	0.2165
Rwork	0.216
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.730
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.960	2.320
High resolution limit [Å]	2.200	2.200
Rpim	0.075	1.453
Number of reflections	114766	16489
<I/σ(I)>	6.8	0.9
Completeness [%]	99.6	99.1
Redundancy	13.4	12.5
CC(1/2)	0.997	0.382

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	295	0.1 M Tris-HCl (pH 8.5), 0.25 M LiSO4, 30% PEG 3350, and 7% sucrose