5TFX
New method for synthesis of benzoxazole amide inhibitors of carbonic anhydrase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-07 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.008 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.583, 41.549, 72.298 |
| Unit cell angles | 90.00, 104.58, 90.00 |
Refinement procedure
| Resolution | 41.600 - 1.500 |
| R-factor | 0.18944 |
| Rwork | 0.187 |
| R-free | 0.24619 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5flo |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.861 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0155) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 41.600 | 1.520 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.100 | 0.688 |
| Number of reflections | 38190 | |
| <I/σ(I)> | 13.8 | 2 |
| Completeness [%] | 96.4 | 66.2 |
| Redundancy | 7.1 | 5.3 |
| CC(1/2) | 0.998 | 0.668 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 281 | 2.7 M ammonium sulfate, 100 mM Tris pH 8.3 with protein at 7 mg/mL |
