6YYD
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 | 47.708, 64.471, 48.372 |
| Unit cell angles | 90.00, 110.82, 90.00 |
Refinement procedure
| Resolution | 45.214 - 1.387 |
| R-factor | 0.2001 |
| Rwork | 0.199 |
| R-free | 0.22280 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.000 |
| 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] | 45.214 | 45.210 | 1.460 |
| High resolution limit [Å] | 1.387 | 4.390 | 1.390 |
| Rmerge | 0.139 | 0.080 | 2.578 |
| Rmeas | 0.153 | 0.088 | 2.821 |
| Rpim | 0.062 | 0.036 | 1.132 |
| Total number of observations | 10074 | 47139 | |
| Number of reflections | 54150 | 1816 | 8041 |
| <I/σ(I)> | 7.2 | 21.2 | 0.9 |
| Completeness [%] | 97.7 | 99.8 | 99.9 |
| Redundancy | 5.9 | 5.5 | 5.9 |
| CC(1/2) | 0.995 | 0.992 | 0.450 |
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, 20 % PEG 3350 |
