5P47
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 196
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 | 2013-04-04 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.267, 73.104, 52.684 |
| Unit cell angles | 90.00, 109.24, 90.00 |
Refinement procedure
| Resolution | 41.125 - 1.180 |
| R-factor | 0.124 |
| Rwork | 0.123 |
| R-free | 0.13930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.218 |
| 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] | 42.740 | 1.250 | |
| High resolution limit [Å] | 1.180 | 3.530 | 1.180 |
| Rmerge | 0.034 | 0.017 | 0.279 |
| Rmeas | 0.039 | 0.020 | 0.348 |
| Total number of observations | 361953 | ||
| Number of reflections | 101183 | 4050 | 12553 |
| <I/σ(I)> | 19.32 | 69.82 | 3.2 |
| Completeness [%] | 95.1 | 99.3 | 73.1 |
| Redundancy | 3.577 | ||
| CC(1/2) | 1.000 | 0.999 | 0.878 |
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 196 with the SMILES code CC1=NCCN1CCNC(=O)NC1=CC=C(F)C=C1 |
