7RYA

S. CEREVISIAE CYP51 I471T MUTANT COMPLEXED WITH ITRACONAZOLE

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	2017-02-22
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.954
Spacegroup name	P 1 21 1
Unit cell lengths	77.530, 66.700, 80.580
Unit cell angles	90.00, 98.42, 90.00

Refinement procedure

Resolution	33.420 - 2.100
R-factor	0.2002
Rwork	0.198
R-free	0.23570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4lxj
RMSD bond length	0.008
RMSD bond angle	0.897
Data reduction software	MOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.420	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.037	0.285
Number of reflections	45698	4038
<I/σ(I)>	13.86	2.39
Completeness [%]	95.7	85.33
Redundancy	6.7	6.8
CC(1/2)	0.998	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	9.5	291	44% PEG 400, 0.5 M Glycine, pH 9.5