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 |