5TZ1

Crystal structure of sterol 14-alpha demethylase (CYP51) from Candida albicans in complex with the tetrazole-based antifungal drug candidate VT1161 (VT1)

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	2016-06-14
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97849
Spacegroup name	C 1 2 1
Unit cell lengths	177.640, 71.440, 79.190
Unit cell angles	90.00, 96.63, 90.00

Refinement procedure

Resolution	49.610 - 2.000
R-factor	0.218
Rwork	0.218
R-free	0.22442
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5fsa
RMSD bond length	0.002
RMSD bond angle	0.985
Data reduction software	xia2
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.610	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.075	0.691
Number of reflections	65813
<I/σ(I)>	12.8	2
Completeness [%]	98.8	96.4
Redundancy	5	4.6
CC(1/2)	0.943

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.4	291	0.1 M HEPES, pH 7.4, 0.2 M sodium chloride, 10% PEG6000, 0.03 mM n-Tridecyl-b-D-maltoside