5P70
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 297
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 | 45.332, 72.981, 52.716 |
| Unit cell angles | 90.00, 109.50, 90.00 |
Refinement procedure
| Resolution | 42.732 - 1.019 |
| R-factor | 0.1232 |
| Rwork | 0.122 |
| R-free | 0.13510 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.206 |
| 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] | 42.732 | 1.080 | |
| High resolution limit [Å] | 1.020 | 3.050 | 1.020 |
| Rmerge | 0.040 | 0.029 | 0.353 |
| Rmeas | 0.047 | 0.034 | 0.447 |
| Total number of observations | 554418 | ||
| Number of reflections | 158678 | 6230 | 21209 |
| <I/σ(I)> | 15.57 | 44.7 | 2.39 |
| Completeness [%] | 96.4 | 99.1 | 79.9 |
| Redundancy | 3.493 | ||
| CC(1/2) | 0.999 | 0.998 | 0.829 |
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 297 with the SMILES code COC(=O)C1=CC=CC=C1NC(=O)C(C)C |
