3SUE
Crystal structure of NS3/4A protease variant R155K in complex with MK-5172
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 100 |
| Collection date | 2011-03-16 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 56.335, 103.324, 73.498 |
| Unit cell angles | 90.00, 112.58, 90.00 |
Refinement procedure
| Resolution | 32.240 - 2.200 |
| R-factor | 0.18832 |
| Rwork | 0.186 |
| R-free | 0.22924 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.289 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 4.740 | 2.200 |
| Rmerge | 0.085 | 0.040 | 0.360 |
| Number of reflections | 36194 | ||
| <I/σ(I)> | 9.5 | ||
| Completeness [%] | 91.6 | 97.9 | 94.1 |
| Redundancy | 2.2 | 2.4 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop, vapor diffusion | 6.2 | 295 | 20-25% PEG 3350, 0.1M MES (pH 6.5), 4% ammonium sulfate, hanging drop, vapor diffusion, temperature 295K |
