6CR2

Crystal structure of sterol 14-alpha demethylase (CYP51B) from Aspergillus fumigatus in complex with the VNI derivative N-(1-(2,4-dichlorophenyl)-2-(1H-imidazol-1-yl)ethyl)-4-(5-(2-fluoro-4-(2,2,2-trifluoroethoxy)phenyl)-1,3,4-oxadiazol-2-yl)benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-02
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 31
Unit cell lengths	108.438, 108.438, 90.999
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.380
R-factor	0.2162
Rwork	0.215
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4uym
RMSD bond length	0.001
RMSD bond angle	1.118
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER (2.7.17)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	93.910	2.420
High resolution limit [Å]	2.380	2.380
Rmerge	0.039	0.698
Number of reflections	44263
<I/σ(I)>	27.1	1.7
Completeness [%]	96.9	64.9
Redundancy	4.9	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	279	0.2 M lithium acetate, pH 7.4, 19% w/v PEG3350, 5 mM cyclohexylpentanoyl-N-hydroxyethylglucamide