4LAP
Endothiapepsin in complex with thiophen-based inhibitor SAP114
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 | 2011-12-11 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.419, 73.064, 52.752 |
| Unit cell angles | 90.00, 109.68, 90.00 |
Refinement procedure
| Resolution | 17.623 - 1.120 |
| R-factor | 0.1298 |
| Rwork | 0.129 |
| R-free | 0.14440 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.563 |
| 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 | 1.140 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Number of reflections | 119175 | |
| <I/σ(I)> | 30.2 | 3.3 |
| Completeness [%] | 95.9 | 92.1 |
| Redundancy | 3.9 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 291 | 0.1M NH4AC, 0.1M ACETATE-BUFFER, 26% PEG4000, , pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
