1JMK
Structural Basis for the Cyclization of the Lipopeptide Antibiotic Surfactin by the Thioesterase Domain SrfTE
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | MPG/DESY, HAMBURG BEAMLINE BW6 |
Synchrotron site | MPG/DESY, HAMBURG |
Beamline | BW6 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2001-04-25 |
Detector | ADSC QUANTUM 4 |
Wavelength(s) | 0.95, 0.9799, 0.9807 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 63.010, 76.370, 119.710 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 25.000 - 1.710 |
R-factor | 0.222 * |
Rwork | 0.230 |
R-free | 0.23600 * |
Structure solution method | MAD |
RMSD bond length | 0.006 |
RMSD bond angle | 1.269 * |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | SOLVE |
Refinement software | CNS (1.0) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 25.000 | 1.770 |
High resolution limit [Å] | 1.710 | 1.710 |
Rmerge | 0.054 * | 0.370 * |
Total number of observations | 663308 * | |
Number of reflections | 62391 | 5717 * |
Completeness [%] | 98.8 | 92.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 19 * | 1.8M Ammonium Sulfate, 0.1M HEPES 7.5, 2% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 19 * | 1.8M Ammonium Sulfate, 0.1M HEPES 7.5, 2% MPD, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | reservoir | HEPES | 100 (mM) | pH7.5 |
2 | 1 | reservoir | ammonium sulfate | 1.8 (M) | |
3 | 1 | reservoir | MPD | 2 (%) | |
4 | 1 | drop | protein | 10 (mg/ml) |