5P72
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 299
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2013-07-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.306, 73.001, 52.747 |
| Unit cell angles | 90.00, 109.31, 90.00 |
Refinement procedure
| Resolution | 39.533 - 1.049 |
| R-factor | 0.1256 |
| Rwork | 0.125 |
| R-free | 0.13660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.220 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 42.758 | 1.110 | |
| High resolution limit [Å] | 1.050 | 3.140 | 1.050 |
| Rmerge | 0.034 | 0.018 | 0.417 |
| Rmeas | 0.039 | 0.020 | 0.504 |
| Total number of observations | 529976 | ||
| Number of reflections | 148348 | 5719 | 22461 |
| <I/σ(I)> | 18.1 | 65.13 | 2.35 |
| Completeness [%] | 98.2 | 99.1 | 92.3 |
| Redundancy | 3.572 | ||
| CC(1/2) | 1.000 | 0.999 | 0.830 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 0.1 M ammonium acetate, 0.1 M sodium acetate, 24-30% PEG 4000; crystal obtained by streak-seeding and soaked with 90 mM of fragment 299 with the SMILES code CCN1C(=O)C=C(C)[C@@H]2C(=O)CC(C)(C)C=C12 |
