6VGZ
2.25 A resolution structure of MERS 3CL protease in complex with inhibitor 6d
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 | 2019-08-03 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.00 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.201, 91.726, 101.586 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 42.264 - 2.250 |
R-factor | 0.1894 |
Rwork | 0.186 |
R-free | 0.24790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5wkk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (dev_3587) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 44.440 | 2.320 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.127 | 1.097 |
Total number of observations | 228970 | 20365 |
Number of reflections | 34478 | 3115 |
<I/σ(I)> | 9.8 | 1.9 |
Completeness [%] | 99.9 | 99.8 |
Redundancy | 6.6 | 6.5 |
CC(1/2) | 0.996 | 0.725 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 8% (w/v) PEG 8000, 100 mM sodium citrate |