4ZY1
X-ray crystal structure of PfA-M17 in complex with hydroxamic acid-based inhibitor 10r
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-17 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 174.097, 177.325, 229.648 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.900 - 2.500 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.25700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3kqz |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.630 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 48.900 | 2.540 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.301 | 1.240 |
| Number of reflections | 232933 | |
| <I/σ(I)> | 4.9 | 1 |
| Completeness [%] | 95.7 | 97.1 |
| Redundancy | 4.9 | 4.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 298 | 40% (v/v) PEG 400, 0.1 M Tris pH 8.5, 0.2 M Li2SO4 |
