8J3S
Complex structure of human cytomegalovirus protease and a macrocyclic peptide ligand
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E+ |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2017-12-22 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 79.184, 81.648, 198.095 |
| Unit cell angles | 90.00, 91.13, 90.00 |
Refinement procedure
| Resolution | 50.000 - 3.090 |
| R-factor | 0.22644 |
| Rwork | 0.223 |
| R-free | 0.28885 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.380 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 10.000 | 3.150 |
| High resolution limit [Å] | 3.090 | 8.000 | 3.100 |
| Rmerge | 0.162 | 0.046 | 0.482 |
| Rmeas | 0.175 | 0.050 | 0.523 |
| Rpim | 0.067 | 0.019 | 0.203 |
| Number of reflections | 22800 | 1178 | 1182 |
| <I/σ(I)> | 5.9 | ||
| Completeness [%] | 97.7 | 96.4 | 97 |
| Redundancy | 6.7 | 6.8 | 6.4 |
| CC(1/2) | 0.988 | 0.998 | 0.894 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.05 M MES (pH 5.2), 0.15 M Mg acetate tetraydrate, 0.2 M ammonium acetate |
