7RTQ

Sterol 14alpha demethylase (CYP51) from Naegleria fowleri in complex with an inhibitor R)-N-(1-(3,4'-difluorobiphenyl-4-yl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-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	2021-07-22
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1
Unit cell lengths	75.062, 75.223, 105.953
Unit cell angles	89.49, 74.63, 63.98

Refinement procedure

Resolution	64.630 - 2.110
R-factor	0.2127
Rwork	0.211
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3g1q
RMSD bond length	0.009
RMSD bond angle	1.449
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.080	2.200
High resolution limit [Å]	2.110	2.110
Rmerge	0.073	0.414
Rmeas	0.099	0.613
Rpim	0.073	0.339
Number of reflections	113996	16740
<I/σ(I)>	8.6	2.4
Completeness [%]	96.8	97
Redundancy	3.3	3.3
CC(1/2)	0.995	0.778

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.34 mM n-Dodecyl-beta-D-maltoside, 5.54 mM TCEP, 15% PEG 3350 (w/v), 5% isopropanol , 0.1M HEPES