5ISJ
Endothiapepsin in complex with chiral chlorinated primary amine fragment
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-02-10 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.145, 73.048, 52.674 |
| Unit cell angles | 90.00, 109.12, 90.00 |
Refinement procedure
| Resolution | 41.130 - 1.651 |
| R-factor | 0.1414 |
| Rwork | 0.140 |
| R-free | 0.16710 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pcw |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.214 |
| 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 | 1.750 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 4.600 | |
| Number of reflections | 37526 | |
| <I/σ(I)> | 19.4 | |
| Completeness [%] | 96.4 | 90.7 |
| Redundancy | 3.4 | 3.5 |
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 |
