6YYA
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 I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-09-30 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 47.801, 64.956, 48.277 |
| Unit cell angles | 90.00, 110.81, 90.00 |
Refinement procedure
| Resolution | 39.540 - 1.410 |
| R-factor | 0.1879 |
| Rwork | 0.186 |
| R-free | 0.21520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.107 |
| 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] | 39.544 | 39.540 | 1.480 |
| High resolution limit [Å] | 1.409 | 4.450 | 1.410 |
| Rmerge | 0.062 | 0.060 | 0.254 |
| Rmeas | 0.068 | 0.066 | 0.285 |
| Rpim | 0.027 | 0.027 | 0.126 |
| Total number of observations | 9597 | 35043 | |
| Number of reflections | 53053 | 1731 | 7474 |
| <I/σ(I)> | 17.5 | 27.4 | 6.2 |
| Completeness [%] | 99.4 | 99.5 | 96.4 |
| Redundancy | 5.7 | 5.5 | 4.7 |
| CC(1/2) | 0.997 | 0.995 | 0.975 |
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 |
