7RKT

Naegleria fowleri CYP51 (NfCYP51) complex with (S)-1-(2,4-dichlorophenyl)-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	2021-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1159
Spacegroup name	C 1 2 1
Unit cell lengths	121.700, 55.190, 72.530
Unit cell angles	90.00, 100.22, 90.00

Refinement procedure

Resolution	71.380 - 2.100
R-factor	0.1819
Rwork	0.179
R-free	0.23940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5tl8
RMSD bond length	0.013
RMSD bond angle	1.641
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]	71.380	71.380	2.150
High resolution limit [Å]	2.100	9.390	2.100
Rmerge	0.001	0.001	0.024
Rmeas	0.001	0.001	0.028
Number of reflections	26825	328	1344
<I/σ(I)>	9.02	22.5	0.58
Completeness [%]	96.1	96.2	65.6
Redundancy	6.271	5.747	3.376
CC(1/2)	0.998	0.997	0.194

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	296	30 mM Calcium chloride; 4.55% v/v Jefframine M-600 pH-7.0; 33% v/v Polyethylene glycol monomethyl ether 550; 100 mM Bis-Tris Propane pH-7.0