6AYC

Naegleria fowleri CYP51-itraconazole 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	120.300, 55.190, 72.390
Unit cell angles	90.00, 100.62, 90.00

Refinement procedure

Resolution	71.150 - 2.600
R-factor	0.2217
Rwork	0.218
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tl8
RMSD bond length	0.011
RMSD bond angle	1.938
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]	71.150	71.150	2.670
High resolution limit [Å]	2.600	11.630	2.600
Rmerge	0.133	0.055	2.865
Rmeas	0.146	0.061	3.100
Number of reflections	14541	181	1069
<I/σ(I)>	7.14	22.05	0.59
Completeness [%]	99.7	98.4	99.8
Redundancy	6.535	5.906	6.874
CC(1/2)	0.995	0.994	0.303

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	33% PEG MME 550, 0.03 M CaCl2, 3% Jeffamine M-600, 0.1 M bis-Tris propane, pH 7.5