6YYB
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 | 2019-02-11 |
| Detector | DECTRIS PILATUS 6M-F |
| Wavelength(s) | 0.9159 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.680, 64.087, 47.972 |
| Unit cell angles | 90.00, 110.49, 90.00 |
Refinement procedure
| Resolution | 44.936 - 1.510 |
| R-factor | 0.2208 |
| Rwork | 0.219 |
| R-free | 0.24920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.006 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.9-1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.940 | 44.940 | 1.590 |
| High resolution limit [Å] | 1.508 | 4.770 | 1.510 |
| Rmerge | 0.190 | 0.060 | 2.844 |
| Rmeas | 0.214 | 0.068 | 3.171 |
| Rpim | 0.095 | 0.031 | 1.369 |
| Total number of observations | 6597 | 34223 | |
| Number of reflections | 42493 | 1368 | 6183 |
| <I/σ(I)> | 9 | 20.1 | 2.1 |
| Completeness [%] | 99.6 | 98.2 | 99.8 |
| Redundancy | 5.3 | 4.8 | 5.5 |
| CC(1/2) | 0.980 | 0.991 | 0.383 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 292 | 0.2 M LiSO4, 0.1 M Bis-Tris pH 5.5, 21% PEG 3350 |
