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 |