7RKW
Naegleria fowleri CYP51(NfCYP51) complex with (S)-1-(4-fluorophenyl)-2-(1H-imidazol-1-yl)ethyl 3,5-dichlorobenzoate
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 | 121.290, 55.280, 72.060 |
Unit cell angles | 90.00, 100.14, 90.00 |
Refinement procedure
Resolution | 70.940 - 1.810 |
R-factor | 0.1915 |
Rwork | 0.189 |
R-free | 0.24000 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5tl8 |
RMSD bond length | 0.017 |
RMSD bond angle | 1.864 |
Data reduction software | XDS |
Data scaling software | XDS (3.27) |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.940 | 70.940 | 1.860 |
High resolution limit [Å] | 1.810 | 8.090 | 1.810 |
Rmerge | 0.001 | 0.000 | 0.035 |
Rmeas | 0.001 | 0.000 | 0.041 |
Number of reflections | 40431 | 516 | 1880 |
<I/σ(I)> | 12.19 | 34.47 | 0.36 |
Completeness [%] | 93.7 | 99 | 58.7 |
Redundancy | 6.069 | 5.969 | 3.57 |
CC(1/2) | 0.999 | 0.999 | 0.123 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 296 | 30 mM Calcium chloride; 3.18% v/v Jefframine M-600 pH-7.0; 33% v/v Polyethylene glycol monomethyl ether 550; 100 mM Bis-Tris Propane pH-7.0 |