7S57
Structure of Sortase A from Streptococcus pyogenes with the b7-b8 loop sequence of Enterococcus faecalis Sortase A
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ALS BEAMLINE 5.0.1 |
| Synchrotron site | ALS |
| Beamline | 5.0.1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2021-04-14 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.977410 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 33.596, 56.917, 71.354 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.495 - 1.700 |
| R-factor | 0.184 |
| Rwork | 0.182 |
| R-free | 0.22130 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fn5 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.932 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.15.2_3472) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.500 | 10.000 | 1.730 |
| High resolution limit [Å] | 1.700 | 8.000 | 1.700 |
| Rmerge | 0.087 | 0.042 | 1.000 |
| Rmeas | 0.090 | 0.044 | 1.000 |
| Rpim | 0.025 | 0.013 | 0.782 |
| Total number of observations | 200346 | ||
| Number of reflections | 15696 | 140 | 805 |
| <I/σ(I)> | 17 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 12.8 | 10.9 | 12.1 |
| CC(1/2) | 0.999 | 0.999 | 0.442 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 298 | 30% (w/v) PEG 8000, 0.2 M sodium acetate, 0.1 M Tris pH 6 |
