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 |
