6YY8
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 | 47.787, 64.771, 48.311 |
| Unit cell angles | 90.00, 110.80, 90.00 |
Refinement procedure
| Resolution | 37.047 - 1.300 |
| R-factor | 0.1543 |
| Rwork | 0.153 |
| R-free | 0.18020 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.049 |
| 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] | 37.050 | 37.050 | 1.370 |
| High resolution limit [Å] | 1.300 | 4.110 | 1.300 |
| Rmerge | 0.039 | 0.029 | 0.267 |
| Rmeas | 0.043 | 0.032 | 0.306 |
| Rpim | 0.017 | 0.013 | 0.147 |
| Total number of observations | 375855 | 13131 | 40385 |
| Number of reflections | 67509 | 2212 | 9722 |
| <I/σ(I)> | 21 | 55 | 3.9 |
| Completeness [%] | 99.8 | 99.8 | 99 |
| Redundancy | 5.6 | 5.9 | 4.2 |
| CC(1/2) | 0.999 | 0.999 | 0.947 |
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 |
