2VS2
Neutron diffraction structure of endothiapepsin in complex with a gem- diol inhibitor.
Experimental procedure
Source type | SPALLATION SOURCE |
Source details | ORNL Spallation Neutron Source BEAMLINE MANDI |
Synchrotron site | ORNL Spallation Neutron Source |
Beamline | MANDI |
Temperature [K] | 293 |
Detector technology | HELIUM-FREE |
Collection date | 2007-08-01 |
Detector | BROOKHAVEN NATIONAL LAB |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 43.030, 75.720, 42.970 |
Unit cell angles | 90.00, 97.02, 90.00 |
Refinement procedure
Resolution | 20.000 - 2.000 |
R-factor | 0.219 |
Rwork | 0.219 |
R-free | 0.28100 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 1.050 |
Data reduction software | d*TREK |
Data scaling software | d*TREK |
Phasing software | MOLREP |
Refinement software | CNS (1.1) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 42.720 | 2.110 |
High resolution limit [Å] | 2.000 | 2.000 |
Rmerge | 0.268 | 0.369 |
Number of reflections | 15780 | |
<I/σ(I)> | 2.5 | 1.7 |
Completeness [%] | 85.6 | 73.7 |
Redundancy | 3.6 | 2.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 4.6 | PH 4.6 |