6UW2

Clotrimazole 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	2019-08-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.1159
Spacegroup name	P 21 21 21
Unit cell lengths	117.980, 177.220, 181.520
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	127.130 - 2.920
R-factor	0.2129
Rwork	0.209
R-free	0.29050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6q2c
RMSD bond length	0.011
RMSD bond angle	1.577
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]	127.130	127.130	3.000
High resolution limit [Å]	2.920	13.060	2.920
Rmerge	0.401	0.065	4.694
Rmeas	0.417	0.068	4.876
Total number of observations	1126634
Number of reflections	83269	1069	6049
<I/σ(I)>	7.12	31.36	0.64
Completeness [%]	100.0	99.6	99.9
Redundancy	13.53	12.117	13.607
CC(1/2)	0.994	0.999	0.264

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	0.1 M sodium-cocydylate; 0.12 M Guanidine hydrochloride; 2% Jefframine M-600, pH 7.0