5IS4
Endothiapepsin in complex with chiral brominated primary amine fragment
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 | 2016-01-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.192, 73.124, 52.682 |
| Unit cell angles | 90.00, 109.22, 90.00 |
Refinement procedure
| Resolution | 42.673 - 1.368 |
| R-factor | 0.13 |
| Rwork | 0.129 |
| R-free | 0.14930 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pcw |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.224 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.4_1492) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.700 | 1.450 |
| High resolution limit [Å] | 1.370 | 1.370 |
| Rmerge | 0.490 | |
| Number of reflections | 67872 | |
| <I/σ(I)> | 17.8 | 2.5 |
| Completeness [%] | 99.4 | 98.3 |
| Redundancy | 3.7 | 3.7 |
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 |
