6Y4I
Structural and Kinetic Evaluation of Phosphoramidate Inhibitors on Thermolysin
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.2 |
Synchrotron site | BESSY |
Beamline | 14.2 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2019-06-01 |
Detector | DECTRIS PILATUS3 S 2M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.612, 92.612, 129.969 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 46.310 - 1.160 |
R-factor | 0.127 |
Rwork | 0.126 |
R-free | 0.13960 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5lvd |
RMSD bond length | 0.006 |
RMSD bond angle | 0.932 |
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] | 46.310 | 1.230 |
High resolution limit [Å] | 1.160 | 1.160 |
Rmeas | 0.099 | 0.525 |
Number of reflections | 113185 | 17875 |
<I/σ(I)> | 10.36 | 2.5 |
Completeness [%] | 99.7 | 98.9 |
Redundancy | 6.42 | 6.3 |
CC(1/2) | 0.996 | 0.879 |
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, 50% DMSO |