7EI4
Crystal structure of MasL in complex with a novel covalent inhibitor, collimonin C
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSRRC BEAMLINE TPS 05A |
| Synchrotron site | NSRRC |
| Beamline | TPS 05A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2020-08-16 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 59.139, 115.077, 125.789 |
| Unit cell angles | 90.00, 91.08, 90.00 |
Refinement procedure
| Resolution | 29.220 - 1.660 |
| R-factor | 0.1166 |
| Rwork | 0.114 |
| R-free | 0.16170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4n44 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.449 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.720 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Rmerge | 0.082 | 0.560 |
| Number of reflections | 197431 | 18672 |
| <I/σ(I)> | 17.7 | 2 |
| Completeness [%] | 99.4 | 94.4 |
| Redundancy | 5.6 | 4.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 283 | 20% (w/v) polyethylene glycol 3,350 and 0.2 M tri-lithium citrate, pH 8.0 |
