6E8Q

S. CEREVISIAE CYP51 COMPLEXED WITH Posaconazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	CCD
Collection date	2015-06-24
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	77.350, 66.560, 80.770
Unit cell angles	90.00, 98.47, 90.00

Refinement procedure

Resolution	34.250 - 2.200
R-factor	0.2125
Rwork	0.210
R-free	0.25310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.008
RMSD bond angle	1.103
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.9)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.780	2.270
High resolution limit [Å]	2.200	2.200
Rmerge	0.087	0.606
Number of reflections	40122	3209
<I/σ(I)>	8.8	2
Completeness [%]	96.7	89.5
Redundancy	3.5	3.3
CC(1/2)	0.993	0.795

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.4	291	30-40% PEG 400, 0.5 M GLYCINE.NaOH,