5P5S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 253
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 | 2014-08-05 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.330, 72.945, 52.817 |
| Unit cell angles | 90.00, 109.48, 90.00 |
Refinement procedure
| Resolution | 28.125 - 1.139 |
| R-factor | 0.1314 |
| Rwork | 0.131 |
| R-free | 0.14480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.201 |
| 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] | 42.736 | 1.210 | |
| High resolution limit [Å] | 1.140 | 3.410 | 1.140 |
| Rmerge | 0.041 | 0.016 | 0.497 |
| Rmeas | 0.048 | 0.018 | 0.584 |
| Total number of observations | 433726 | ||
| Number of reflections | 117466 | 4488 | 18733 |
| <I/σ(I)> | 16.67 | 72.04 | 2.38 |
| Completeness [%] | 99.5 | 98.9 | 98.5 |
| Redundancy | 3.692 | ||
| CC(1/2) | 1.000 | 0.999 | 0.783 |
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 253 with the SMILES code C[C@@H](CN)N1C[C@H](C)O[C@H](C)C1 |
