5TL8
Naegleria fowleri CYP51-posaconazole 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 | 2016-09-11 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.11587 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.030, 55.040, 71.620 |
| Unit cell angles | 90.00, 100.07, 90.00 |
Refinement procedure
| Resolution | 7.630 - 1.710 |
| R-factor | 0.1976 |
| Rwork | 0.195 |
| R-free | 0.24860 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2x2n |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.002 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 7.630 | 1.750 |
| High resolution limit [Å] | 1.710 | 1.710 |
| Rmerge | 0.041 | 1.440 |
| Number of reflections | 48332 | |
| <I/σ(I)> | 14.39 | 0.62 |
| Completeness [%] | 98.3 | 85.6 |
| Redundancy | 3.6 | 2.4 |
| CC(1/2) | 1.000 | 0.330 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 30% PEG MME 550, 30 mM CaCl2, 0.1 M Bis-Tris propane, pH 7.5 |
