5EAC

Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor R-tebuconazole

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	77.370, 67.330, 80.790
Unit cell angles	90.00, 98.56, 90.00

Refinement procedure

Resolution	29.944 - 2.260
R-factor	0.206
Rwork	0.204
R-free	0.24020
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.009
RMSD bond angle	1.169
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.8)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.944	79.890	2.330
High resolution limit [Å]	2.260	9.040	2.260
Rmerge	0.090	0.025	0.990
Rpim	0.052	0.015	0.579
Total number of observations	150826	2417	13443
Number of reflections	38587
<I/σ(I)>	9.7	31.6	1.5
Completeness [%]	99.7	97.3	99.3
Redundancy	3.9	3.8	3.8
CC(1/2)	0.997	0.999	0.631

Crystallization Conditions

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