6UX0

Isavuconazole bound complex of Acanthamoeba castellanii CYP51

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	110
Detector technology	PIXEL
Collection date	2019-10-22
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1159
Spacegroup name	P 1
Unit cell lengths	99.450, 99.060, 108.710
Unit cell angles	92.61, 96.20, 120.09

Refinement procedure

Resolution	107.350 - 2.930
R-factor	0.2176
Rwork	0.213
R-free	0.30810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q2c
RMSD bond length	0.012
RMSD bond angle	1.643
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	107.350	107.350	3.010
High resolution limit [Å]	2.930	13.100	2.930
Rmerge	0.193	0.031	3.427
Rmeas	0.229	0.036	4.061
Total number of observations	253407
Number of reflections	74605	835	5556
<I/σ(I)>	5.33	31.17	0.3
Completeness [%]	97.9	97.5	97.9
Redundancy	3.397	3.624	3.449
CC(1/2)	0.993	0.998	0.130

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	296	0.1 M tri-sodium citrate, pH 5.6; 12% w/v PEG 3350