5P8S
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 361
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 | 2013-12-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.324, 73.029, 52.821 |
| Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
| Resolution | 39.625 - 1.109 |
| R-factor | 0.1313 |
| Rwork | 0.131 |
| R-free | 0.14350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.190 |
| 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] | 42.708 | 1.180 | |
| High resolution limit [Å] | 1.110 | 3.320 | 1.110 |
| Rmerge | 0.047 | 0.027 | 0.469 |
| Rmeas | 0.055 | 0.032 | 0.548 |
| Total number of observations | 470047 | ||
| Number of reflections | 123969 | 4832 | 19248 |
| <I/σ(I)> | 12.84 | 46.24 | 2.41 |
| Completeness [%] | 96.9 | 98.9 | 93.3 |
| Redundancy | 3.791 | ||
| CC(1/2) | 0.999 | 0.998 | 0.811 |
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 361 with the SMILES code FC(F)(F)C1=CC(=C)NS(=O)(=O)N1 |
