4WMZ

S. cerevisiae CYP51 complexed with fluconazole in the active site

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	93
Detector technology	CCD
Collection date	2014-08-20
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	77.240, 65.210, 81.020
Unit cell angles	90.00, 98.43, 90.00

Refinement procedure

Resolution	34.141 - 2.050
R-factor	0.2004
Rwork	0.199
R-free	0.23240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.008
RMSD bond angle	1.066
Data scaling software	Aimless
Refinement software	PHENIX ((phenix.refine: 1.8.4_1496))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.840	2.110
High resolution limit [Å]	2.050	2.050
Number of reflections	47935
<I/σ(I)>	12.4	1.4
Completeness [%]	95.6	84.6
Redundancy	6.1	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.3	291	45% PEG 400, 0.1M Glycine