5EAB

Saccharomyces cerevisiae CYP51 complexed with the plant pathogen inhibitor S-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	80.700, 67.230, 81.630
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	29.942 - 2.600
R-factor	0.2106
Rwork	0.208
R-free	0.26280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.009
RMSD bond angle	1.200
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]	29.942	80.260	2.720
High resolution limit [Å]	2.600	9.010	2.600
Rmerge	0.079	0.046	0.715
Rpim	0.045	0.027	0.403
Total number of observations	102823	2353	12876
Number of reflections	26558
<I/σ(I)>	10.3	25.8	2.1
Completeness [%]	99.5	92.4	99.9
Redundancy	3.9	3.8	4
CC(1/2)	0.996	0.994	0.864

Crystallization Conditions

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