4KUP
Endothiapepsin in complex with 20mM acylhydrazone inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-01-23 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.406, 72.694, 52.819 |
| Unit cell angles | 90.00, 109.32, 90.00 |
Refinement procedure
| Resolution | 26.780 - 1.311 |
| R-factor | 0.1313 |
| Rwork | 0.130 |
| R-free | 0.14900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3pcw |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.272 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.8.1_1168)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 1.330 |
| High resolution limit [Å] | 1.310 | 1.310 |
| Number of reflections | 76831 | |
| <I/σ(I)> | 25.7 | 3.7 |
| Completeness [%] | 99.0 | 97.3 |
| Redundancy | 4.1 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 290 | 2M ammonium acetate, 1M sodium acetate, 50% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
