1PWU
Crystal Structure of Anthrax Lethal Factor complexed with (3-(N-hydroxycarboxamido)-2-isobutylpropanoyl-Trp-methylamide), a known small molecule inhibitor of matrix metalloproteases.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12C |
| Synchrotron site | NSLS |
| Beamline | X12C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-11-24 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.97 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 96.700, 137.400, 98.300 |
| Unit cell angles | 90.00, 98.00, 90.00 |
Refinement procedure
| Resolution | 50.000 * - 2.700 |
| R-factor | 0.235 |
| Rwork | 0.235 |
| R-free | 0.26800 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | PDB ID 1J7N |
| RMSD bond length | 0.007 |
| RMSD bond angle | 21.300 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | |
| High resolution limit [Å] | 2.700 | 2.700 |
| Rmerge | 0.083 * | 0.480 * |
| Total number of observations | 255861 * | |
| Number of reflections | 72275 | |
| <I/σ(I)> | 15.6 | 2.3 |
| Completeness [%] | 99.6 | 98.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 21-29 * | Ammonium sulfate, Tris-HCl, EDTA., pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | ammonium sulfate | 1.7 (M) | |
| 2 | 1 | reservoir | Tris-HCl | 0.2 (M) | pH8.0 |
| 3 | 1 | reservoir | EDTA | 2 (mM) | |
| 4 | 1 | drop | protein | 13 (mg/ml) |
