4TQX
Molecular Basis of Streptococcus mutans Sortase A Inhibition by Chalcone.
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 | 2014-03-09 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.92 |
| Spacegroup name | P 42 21 2 |
| Unit cell lengths | 82.822, 82.822, 57.870 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.437 - 1.370 |
| R-factor | 0.1468 |
| Rwork | 0.145 |
| R-free | 0.17920 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fn5 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.223 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 47.440 | 1.420 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.080 | 2.880 |
| Number of reflections | 42782 | |
| <I/σ(I)> | 25.19 | 1.12 |
| Completeness [%] | 99.8 | 99.98 |
| Redundancy | 26 | 22 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 1ul drops of protein plus 1ul of well solution containing: 30 % w/v peg4000, 0.1 M Sodium acetate pH 4.6, 0.2 M Ammonium sulfate. 1 ml final volume in well. |
