7LAD

Clobetasol propionate bound to CYP3A5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-30
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.9201
Spacegroup name	I 2 2 2
Unit cell lengths	75.404, 93.912, 138.716
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.400 - 2.650
R-factor	0.2511
Rwork	0.250
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6mjm
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.400	2.710
High resolution limit [Å]	2.646	2.650
Rmerge	0.092	0.801
Number of reflections	14710	1043
<I/σ(I)>	13.2	2.3
Completeness [%]	99.7
Redundancy	6.9
CC(1/2)	0.999	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.2M ADA, 30% PEG 3350