7T40
Structure of MERS 3CL protease in complex with inhibitor 10c
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 17-ID |
Synchrotron site | APS |
Beamline | 17-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2021-07-29 |
Detector | DECTRIS EIGER X 9M |
Wavelength(s) | 1.0000 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 101.605, 58.056, 49.899 |
Unit cell angles | 90.00, 112.70, 90.00 |
Refinement procedure
Resolution | 46.870 - 1.700 |
R-factor | 0.158 |
Rwork | 0.156 |
R-free | 0.19500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wkk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.7) |
Phasing software | PHASER |
Refinement software | PHENIX (1.20RC2_4402) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.870 | 46.870 | 1.730 |
High resolution limit [Å] | 1.700 | 9.000 | 1.700 |
Rmerge | 0.065 | 0.027 | 0.673 |
Total number of observations | 100588 | 706 | 4716 |
Number of reflections | 29415 | 216 | 1540 |
<I/σ(I)> | 10.5 | 31.9 | 1.7 |
Completeness [%] | 99.5 | 97.2 | 99.7 |
Redundancy | 3.4 | 3.3 | 3.1 |
CC(1/2) | 0.998 | 0.999 | 0.749 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 17% (w/v) PEG 10000, 100 mM Bis-Tris, 100 mM ammonium acetate |