3T6I
Endothiapepsin in complex with an azepin derivative
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06DA |
| Synchrotron site | SLS |
| Beamline | X06DA |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-08-15 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 45.380, 73.440, 53.260 |
| Unit cell angles | 90.00, 109.96, 90.00 |
Refinement procedure
| Resolution | 29.609 - 1.320 |
| R-factor | 0.1303 |
| Rwork | 0.129 |
| R-free | 0.14940 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oew |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.078 |
| 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] | 40.000 | 1.340 |
| High resolution limit [Å] | 1.320 | 1.320 |
| Number of reflections | 75322 | |
| <I/σ(I)> | 26 | 2.8 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 3.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.6 | 289 | 0.1M NH4Ac, 0.1M Acetate-Buffer, 26% PEG 4000, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
