5UL0

S. CEREVISIAE CYP51 COMPLEXED WITH VT-1161

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	91
Detector technology	CCD
Collection date	2015-10-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	78.800, 67.140, 81.430
Unit cell angles	90.00, 99.45, 90.00

Refinement procedure

Resolution	30.974 - 2.200
R-factor	0.2064
Rwork	0.204
R-free	0.25270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.008
RMSD bond angle	0.940
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.15)
Phasing software	PHASER (2.6.0)
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.770	51.770	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.080	0.046	0.482
Rmeas	0.095	0.054	0.580
Rpim	0.049	0.028	0.313
Number of reflections	38958
<I/σ(I)>	8.1
Completeness [%]	91.1	92.7	81.9
Redundancy	3.1	3.3	2.9
CC(1/2)	0.994	0.991	0.587

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	45% PEG 400, 0.1 M GLYCINE