8CZU
Structure of MERS 3CL protease in complex with the cyclopropane based inhibitor 16d
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | NSLS-II BEAMLINE 19-ID |
Synchrotron site | NSLS-II |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2022-03-24 |
Detector | DECTRIS EIGER2 XE 9M |
Wavelength(s) | 0.9795 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 100.443, 57.312, 49.682 |
Unit cell angles | 90.00, 112.21, 90.00 |
Refinement procedure
Resolution | 46.490 - 2.700 |
R-factor | 0.2146 |
Rwork | 0.212 |
R-free | 0.25840 |
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 (1.20.1_4487) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 48.790 | 48.790 | 2.770 |
High resolution limit [Å] | 2.700 | 12.080 | 2.700 |
Rmerge | 0.141 | 0.052 | 0.691 |
Rmeas | 0.165 | 0.062 | 0.802 |
Rpim | 0.086 | 0.032 | 0.404 |
Total number of observations | 25372 | 291 | 2066 |
Number of reflections | 6987 | 92 | 542 |
<I/σ(I)> | 7 | 16.1 | 2.2 |
Completeness [%] | 95.7 | 98.1 | 99.9 |
Redundancy | 3.6 | 3.2 | 3.8 |
CC(1/2) | 0.994 | 0.995 | 0.800 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 20% (w/v) PEG 3350, 200 ammonium citrate tribasic |