6AYB

Naegleria fowleri CYP51-ketoconazole 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	2016-09-09
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.11587
Spacegroup name	C 1 2 1
Unit cell lengths	119.210, 55.250, 71.620
Unit cell angles	90.00, 100.13, 90.00

Refinement procedure

Resolution	70.500 - 1.870
R-factor	0.2452
Rwork	0.243
R-free	0.28390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tl8
RMSD bond length	0.019
RMSD bond angle	1.260
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.500	70.500	1.920
High resolution limit [Å]	1.870	8.360	1.870
Rmerge	0.203	0.114	1.887
Rmeas	0.223	0.126	2.118
Number of reflections	36286	468	1913
<I/σ(I)>	3.79	8.62	0.53
Completeness [%]	95.1	100	68.4
Redundancy	6.07	5.759	4.702
CC(1/2)	0.988	0.994	0.358

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	293	33% PEG MME 550, 0.03 CaCl2, 4% Jeffamine M-600, 0.1 M bis-Tris propane, pH 6.9