6YY6
Crystal structure of SAICAR Synthetase (PurC) from Mycobacterium abscessus in complex with inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-07 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.582, 64.368, 48.037 |
| Unit cell angles | 90.00, 110.85, 90.00 |
Refinement procedure
| Resolution | 39.365 - 1.499 |
| R-factor | 0.1782 |
| Rwork | 0.177 |
| R-free | 0.20340 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.023 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9-1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.365 | 39.360 | 1.580 |
| High resolution limit [Å] | 1.499 | 4.740 | 1.500 |
| Rmerge | 0.057 | 0.030 | 0.341 |
| Rmeas | 0.063 | 0.033 | 0.376 |
| Rpim | 0.026 | 0.014 | 0.156 |
| Total number of observations | 7473 | 36692 | |
| Number of reflections | 41940 | 1403 | 6306 |
| <I/σ(I)> | 18.4 | 45.4 | 4.5 |
| Completeness [%] | 96.5 | 98.8 | 99.9 |
| Redundancy | 5.8 | 5.3 | 5.8 |
| CC(1/2) | 0.999 | 0.999 | 0.956 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M LiSO4, 0.1 M Bis-Tris pH 6.0, 23% PEG 3350 |
