1MCV
Crystal Structure Analysis of a Hybrid Squash Inhibitor in Complex with Porcine Pancreatic Elastase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, Hamburg |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-04-04 |
Detector | MARRESEARCH |
Wavelength(s) | 0.9073 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 56.330, 56.440, 72.760 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 14.000 - 1.800 |
R-factor | 0.184 |
Rwork | 0.182 |
R-free | 0.22100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1qnj |
RMSD bond length | 0.005 |
RMSD bond angle | 25.560 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | AMoRE |
Refinement software | CNS (0.9) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 14.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.037 * | 0.116 * |
Total number of observations | 79096 * | |
Number of reflections | 22112 * | 1941 * |
<I/σ(I)> | 21 | 4.5 |
Completeness [%] | 98.3 | 87.8 |
Redundancy | 3.6 | 3.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 293 | sodium citrate, ammonium acetate, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | citrate | 0.02 (M) | pH6.0 |