6VH1
2.30 A resolution structure of MERS 3CL protease in complex with inhibitor 6h
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 | 2019-06-15 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 76.063, 91.241, 100.352 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.123 - 2.300 |
R-factor | 0.1947 |
Rwork | 0.192 |
R-free | 0.25340 |
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 (1.16_3544) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 43.970 | 2.380 |
High resolution limit [Å] | 2.300 | 2.300 |
Rmerge | 0.062 | 0.919 |
Total number of observations | 210802 | 21123 |
Number of reflections | 31745 | 3064 |
<I/σ(I)> | 17.8 | 2.2 |
Completeness [%] | 100.0 | 100 |
Redundancy | 6.6 | 6.9 |
CC(1/2) | 0.999 | 0.829 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5 | 293 | 8% (w/v) PEG 8000, 100 mM sodium citrate |