6YYC
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 | 47.596, 64.174, 48.262 |
| Unit cell angles | 90.00, 110.85, 90.00 |
Refinement procedure
| Resolution | 44.479 - 1.274 |
| R-factor | 0.2239 |
| Rwork | 0.222 |
| R-free | 0.25560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6yvq |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.031 |
| 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] | 44.480 | 44.480 | 1.340 |
| High resolution limit [Å] | 1.270 | 4.030 | 1.270 |
| Rmerge | 0.167 | 0.085 | 3.499 |
| Rmeas | 0.186 | 0.094 | 3.964 |
| Rpim | 0.079 | 0.039 | 1.833 |
| Total number of observations | 387728 | 13116 | 46659 |
| Number of reflections | 70708 | 2302 | 10286 |
| <I/σ(I)> | 5.2 | 16 | 0.6 |
| Completeness [%] | 99.8 | 99.7 | 99.8 |
| Redundancy | 5.5 | 5.7 | 4.5 |
| CC(1/2) | 0.993 | 0.990 | 0.394 |
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 , 21 % PEG 3350 |
