6YMR
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-11-09 |
Detector | DECTRIS PILATUS 2M-F |
Wavelength(s) | 0.9184 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.768, 92.768, 129.602 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.670 - 1.600 |
R-factor | 0.1373 |
Rwork | 0.135 |
R-free | 0.17810 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lvd |
RMSD bond length | 0.007 |
RMSD bond angle | 0.917 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.670 | 1.700 |
High resolution limit [Å] | 1.600 | 1.600 |
Rmeas | 0.114 | 0.546 |
Number of reflections | 43405 | 6830 |
<I/σ(I)> | 10.63 | 2.67 |
Completeness [%] | 98.5 | |
Redundancy | 6.6 | 6.83 |
CC(1/2) | 0.880 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 2.0 M CsCl, 50 mM 3-Morpholinopropane-1-sulfonic acid, 50% DMSO |