7V6K
Crystal structure of Sortase A from Streptococcus pyogenes in complex with ML346
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U1 |
| Synchrotron site | SSRF |
| Beamline | BL17U1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-29 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 34.330, 34.330, 396.230 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 29.005 - 1.570 |
| R-factor | 0.1918 |
| Rwork | 0.190 |
| R-free | 0.22300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3fn5 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (v1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 29.730 | 1.610 |
| High resolution limit [Å] | 1.570 | 1.570 |
| Rmerge | 0.067 | |
| Rmeas | 0.071 | |
| Rpim | 0.023 | |
| Number of reflections | 40185 | 40001 |
| <I/σ(I)> | 20.7 | |
| Completeness [%] | 99.8 | |
| Redundancy | 16.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 289 | 0.1 M Bis-Tris pH 5.5, 0.2 M Magnesium chloride hexahydrate, 25% (w/v) polyethylene glycol 3350 |
