1PWQ
Crystal structure of Anthrax Lethal Factor complexed with Thioacetyl-Tyr-Pro-Met-Amide, a metal-chelating peptidyl small molecule inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL7-1 |
Synchrotron site | SSRL |
Beamline | BL7-1 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2002-05-11 |
Detector | MARRESEARCH |
Wavelength(s) | 1.08 |
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 | 30.000 * - 3.500* |
R-factor | 0.228 |
Rwork | 0.228 |
R-free | 0.29500 * |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1j7n |
RMSD bond length | 0.010 |
RMSD bond angle | 22.300 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | CNS |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.000 | 3.600 |
High resolution limit [Å] | 3.500 * | 3.520 |
Rmerge | 0.159 * | 0.451 * |
Total number of observations | 91831 * | |
Number of reflections | 28731 | |
<I/σ(I)> | 7.4 | 2.5 |
Completeness [%] | 90.8 | 84.9 |
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) |