3T7X
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
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 | 2009-11-05 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.410, 73.230, 53.020 |
| Unit cell angles | 90.00, 109.81, 90.00 |
Refinement procedure
| Resolution | 21.598 - 1.270 |
| R-factor | 0.1551 |
| Rwork | 0.154 |
| R-free | 0.16890 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oew |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.117 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 1.290 |
| High resolution limit [Å] | 1.270 | 1.270 |
| Number of reflections | 84384 | |
| <I/σ(I)> | 23.8 | 6.1 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.1 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 289 | 0.1M NH4Ac, 0.1M acetate-buffer, 26% PEG4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
