6RON
Endothiapepsin in complex with compound 046
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 | 2018-01-18 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.764, 73.352, 53.175 |
| Unit cell angles | 90.00, 109.65, 90.00 |
Refinement procedure
| Resolution | 43.100 - 1.150 |
| R-factor | 0.1352 |
| Rwork | 0.134 |
| R-free | 0.15270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.982 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 43.100 | 1.190 |
| High resolution limit [Å] | 1.130 | 1.130 |
| Number of reflections | 122038 | 18907 |
| <I/σ(I)> | 15.8 | 2.6 |
| Completeness [%] | 97.7 | 93.9 |
| Redundancy | 5.1 | |
| CC(1/2) | 0.998 | 0.870 |
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; crystals obtained by streak-seeding |
