5EAH

Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor Difenoconazole

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	2015-08-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	78.020, 67.330, 80.900
Unit cell angles	90.00, 98.58, 90.00

Refinement procedure

Resolution	79.990 - 2.541
R-factor	0.1981
Rwork	0.195
R-free	0.25050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.009
RMSD bond angle	1.010
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.14)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	79.990	79.990	2.650
High resolution limit [Å]	2.540	8.800	2.540
Rmerge	0.117	0.041	0.879
Rpim	0.078	0.028	0.599
Total number of observations	86668	2141	10014
Number of reflections	27403
<I/σ(I)>	6.6	14.6	1.8
Completeness [%]	99.3	97.5	99
Redundancy	3.2	3.1	3
CC(1/2)	0.984	0.994	0.521

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.45	291	45% PEG 400, 0.1M GLYCINE