6Q2T

Human sterol 14a-demethylase (CYP51) in complex with the functionally irreversible inhibitor (R)-N-(1-(3-chloro-4'-fluoro-[1,1'-biphenyl]-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(3-fluoro-5-(5-fluoropyrimidin-4-yl)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2019-03-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.979
Spacegroup name	I 4
Unit cell lengths	117.664, 117.664, 157.842
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.098 - 2.800
Rwork	0.227
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uhi
RMSD bond length	0.003
RMSD bond angle	1.166
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0253)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.350	2.870
High resolution limit [Å]	2.800	2.800
Rmerge	0.046	0.996
Number of reflections	26405	1871
<I/σ(I)>	12.3
Completeness [%]	99.6	99.3
Redundancy	5.6	5.6
CC(1/2)	0.997	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	289	15 mM sodium cholate, 8% PEG3350, 0.2 M potassium formate, pH 7.4