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 |