5EAD

Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-desthio-prothioconazole

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	2015-02-21
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	78.270, 67.180, 80.910
Unit cell angles	90.00, 99.09, 90.00

Refinement procedure

Resolution	30.267 - 2.000
R-factor	0.196
Rwork	0.195
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.009
RMSD bond angle	1.101
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.7)
Phasing software	PHASER (2.5.5)
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.267	79.890	2.050
High resolution limit [Å]	2.000	8.940	2.000
Rmerge	0.104	0.040	0.730
Rpim	0.060	0.023	0.420
Total number of observations	219677	2330	16206
Number of reflections	56012
<I/σ(I)>	5.8	13.2	1.4
Completeness [%]	99.6	93	99.4
Redundancy	3.9	3.7	3.9
CC(1/2)	0.994	0.997	0.810

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.4	291	45% PEG 400, 0.1M GLYCINE