8SS0

Human sterol 14 alpha-demethylase (CYP51) in complex with the reaction intermediate 14 alpha-aldehyde dihydrolanosterol

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	PIXEL
Collection date	2023-04-06
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12713
Spacegroup name	P 62 2 2
Unit cell lengths	145.803, 145.803, 261.161
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.890 - 2.250
R-factor	0.219
Rwork	0.219
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6uez
RMSD bond length	0.007
RMSD bond angle	1.446
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.890	2.500
High resolution limit [Å]	2.250	2.250
Rmerge	0.085	0.602
Rmeas	0.097	0.705
Rpim		0.356
Number of reflections	36891	1845
<I/σ(I)>	5.8	1.9
Completeness [%]	94.9	83.6
Redundancy	4.4	3.6
CC(1/2)	0.997	0.848

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	290	CALCIUM ACATATE, PEG 4000, ANAPOE 80, 14 ALPHA ALDEHYDE DERIVATIVE OD DIHYDROLANOSTEROL