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 |