7RYX

S. CEREVISIAE CYP51 COMPLEXED WITH VT-1129

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	2018-04-07
Detector	DECTRIS EIGER2 X 9M
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	78.402, 67.978, 80.304
Unit cell angles	90.00, 99.38, 90.00

Refinement procedure

Resolution	45.190 - 2.100
R-factor	0.2353
Rwork	0.234
R-free	0.26840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.008
RMSD bond angle	0.941
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (v1.19.2-4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.190	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.086	0.720
Number of reflections	48767	4018
<I/σ(I)>	8.6	1.7
Completeness [%]	99.8	99.9
Redundancy	5.7	6
CC(1/2)	0.996	0.893

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	44% PEG 400, 0.1 M Glycine, pH 9.5