7RY8

S. CEREVISIAE CYP51 Y140H mutant COMPLEXED WITH Voriconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	91
Detector technology	PIXEL
Collection date	2020-11-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	77.790, 66.863, 80.878
Unit cell angles	90.00, 98.51, 90.00

Refinement procedure

Resolution	39.990 - 1.980
R-factor	0.21
Rwork	0.209
R-free	0.23540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.007
RMSD bond angle	0.846
Data reduction software	XDS
Data scaling software	Aimless (1.19.2_4158)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	2.030
High resolution limit [Å]	1.980	1.980
Rmerge	0.147	3.302
Number of reflections	57294	4026
<I/σ(I)>	7.2
Completeness [%]	99.8	99.9
Redundancy	5.1
CC(1/2)	0.996	0.317

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.6	291	46% PEG, 0.5 M glycine pH 9.6