1PWP
Crystal Structure of the Anthrax Lethal Factor complexed with Small Molecule Inhibitor NSC 12155
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2002-12-17 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.983 |
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 | 25.000 * - 2.900 |
R-factor | 0.223 |
Rwork | 0.223 |
R-free | 0.27580 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | PDB ID 1J7N |
RMSD bond length | 0.007 |
RMSD bond angle | 21.500 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | |
High resolution limit [Å] | 2.900 | |
Rmerge | 0.106 | 0.498 * |
Total number of observations | 175879 * | |
Number of reflections | 56384 | |
<I/σ(I)> | 11.7 | |
Completeness [%] | 99.5 * | 99.3 * |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 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 | drop | protein | 13 (mg/ml) | |
2 | 1 | reservoir | ammonium sulfate | 1.7 (M) | |
3 | 1 | reservoir | Tris-HCl | 0.2 (M) | pH7.5-8.0 |
4 | 1 | reservoir | EDTA | 2 (mM) |