5EAF

Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Fluquinconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1
Unit cell lengths	67.560, 79.600, 81.130
Unit cell angles	99.96, 90.00, 90.00

Refinement procedure

Resolution	29.899 - 2.650
R-factor	0.2118
Rwork	0.209
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.010
RMSD bond angle	1.345
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.899	61.540	2.780
High resolution limit [Å]	2.650	8.790	2.650
Rmerge	0.109	0.053	0.684
Rpim	0.065	0.032	0.408
Total number of observations	88236	2135	11415
Number of reflections	43507
<I/σ(I)>	6.8	14.4	1.5
Completeness [%]	99.2	85.7	98.9
Redundancy	3.6	3.5	3.5
CC(1/2)	0.992	0.993	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.6	291	45% PEG 400, 0.1M GLYCINE