7RKR

Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3-(trifluoromethyl)benzoate

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	2020-03-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1159
Spacegroup name	C 1 2 1
Unit cell lengths	120.860, 55.350, 71.490
Unit cell angles	90.00, 100.12, 90.00

Refinement procedure

Resolution	70.380 - 1.760
R-factor	0.1904
Rwork	0.188
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tl8
RMSD bond length	0.017
RMSD bond angle	1.775
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]	70.380	70.380	1.800
High resolution limit [Å]	1.760	7.850	1.760
Rmerge	0.001	0.000	0.045
Rmeas	0.001	0.000	0.051
Number of reflections	45818	558	2678
<I/σ(I)>	8.94	29.57	0.36
Completeness [%]	98.1	98.1	77.7
Redundancy	6.421	5.995	4.222
CC(1/2)	0.998	0.999	0.149

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	30 mM Calcium chloride; 4.50% v/v Jefframine M-600 pH-7.0; 33% v/v Polyethylene glycol monomethyl ether 550; 100 mM Bis-Tris Propane pH-7.0