6AY6
Naegleria fowleri CYP51-voriconazole 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 | 120.180, 55.340, 73.220 |
| Unit cell angles | 90.00, 100.80, 90.00 |
Refinement procedure
| Resolution | 71.920 - 2.400 |
| R-factor | 0.2222 |
| Rwork | 0.219 |
| R-free | 0.29010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5tl8 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.005 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP (11.1.03) |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 71.920 | 2.460 |
| High resolution limit [Å] | 2.400 | 2.400 |
| Rmerge | 0.109 | 1.360 |
| Number of reflections | 18189 | 914 |
| <I/σ(I)> | 7.01 | 0.47 |
| Completeness [%] | 97.3 | 66.5 |
| Redundancy | 5.5 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.1 | 293 | 33% PEG MME 550, 0.03 M CaCl2, 2% Jeffamine, 0.1 M bis-Tris propane, pH 7.1 |
