6AY4

Naegleria fowleri CYP51-fluconazole complex

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	2017-05-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	122.110, 55.310, 73.490
Unit cell angles	90.00, 101.52, 90.00

Refinement procedure

Resolution	72.010 - 2.700
R-factor	0.2598
Rwork	0.257
R-free	0.31320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.506
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP (11.1.03)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	72.010	72.010	2.770
High resolution limit [Å]	2.700	12.070	2.700
Rmerge	0.070	0.025	1.604
Rmeas	0.087	0.032	1.991
Number of reflections	13108	154	976
<I/σ(I)>	7.94	29.31	0.57
Completeness [%]	97.7	90.6	99.8
Redundancy	2.584	2.37	2.608
CC(1/2)	0.998	0.998	0.427

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.1	293	33% PEG MME 550, 0.03 M CaCl2, 4% Jeffamine, 0.1 M bis-Tris propane, pH 7.1