6YI6
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 |
Wavelength(s) | 0.9184 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.606, 92.606, 130.637 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 25.320 - 1.440 |
R-factor | 0.1203 |
Rwork | 0.119 |
R-free | 0.14780 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lvd |
RMSD bond length | 0.006 |
RMSD bond angle | 0.946 |
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] | 46.300 | 1.530 |
High resolution limit [Å] | 1.440 | 1.440 |
Rmeas | 0.086 | 0.527 |
Number of reflections | 60277 | 9550 |
<I/σ(I)> | 19.32 | 4.62 |
Completeness [%] | 99.8 | 99.8 |
Redundancy | 13.04 | 6.3 |
CC(1/2) | 0.999 | 0.948 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 2.0 M CsCl, 50 mM Tris(hydroxymethyl)aminomethan |