5P6U
Automated refinement of diffraction data obtained from an endothiapepsin crystal treated with fragment 291
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, 73.016, 52.840 |
| Unit cell angles | 90.00, 109.56, 90.00 |
Refinement procedure
| Resolution | 29.442 - 1.060 |
| R-factor | 0.1366 |
| Rwork | 0.136 |
| R-free | 0.14490 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4y5l |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.200 |
| 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] | 42.716 | 1.120 | |
| High resolution limit [Å] | 1.060 | 3.170 | 1.060 |
| Rmerge | 0.038 | 0.018 | 0.465 |
| Rmeas | 0.044 | 0.021 | 0.553 |
| Total number of observations | 526394 | ||
| Number of reflections | 144991 | 5561 | 22289 |
| <I/σ(I)> | 16.73 | 67.18 | 2.36 |
| Completeness [%] | 98.8 | 99.3 | 94.1 |
| Redundancy | 3.63 | ||
| CC(1/2) | 1.000 | 0.999 | 0.801 |
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 291 with the SMILES code C(NC1=CC2=C(OCCO2)C=C1)C1=CC=NC=C1 |
