4PIE
Crystal structure of human adenovirus 2 protease a substrate based nitrile inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X10SA |
| Synchrotron site | SLS |
| Beamline | X10SA |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-12-13 |
| Detector | PSI PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 41.312, 44.437, 98.921 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.530 - 1.940 |
| R-factor | 0.2096 |
| Rwork | 0.207 |
| R-free | 0.26030 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1nln |
| RMSD bond length | 0.024 |
| RMSD bond angle | 2.049 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.400 | 1.990 | |
| High resolution limit [Å] | 1.940 | 8.680 | 1.940 |
| Rmerge | 0.054 | 0.021 | 0.407 |
| Rmeas | 0.059 | 0.023 | 0.442 |
| Total number of observations | 89405 | ||
| Number of reflections | 14072 | 190 | 1021 |
| <I/σ(I)> | 19.48 | 49.47 | 4.57 |
| Completeness [%] | 99.9 | 99.5 | 99.7 |
| Redundancy | 6.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 293 | 1mM peptide-nitrile inhibitor was added to the protein and incubated for 30 minutes. 0.8M lithium sulphate, 0.1 M sodium acetate, pH 4.6 |
