1MPL
CRYSTAL STRUCTURE OF PHOSPHONATE-INHIBITED D-ALA-D-ALA PEPTIDASE REVEALS AN ANALOG OF A TETRAHEDRAL TRANSITION STATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X12B |
| Synchrotron site | NSLS |
| Beamline | X12B |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2001-03-16 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9999 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.900, 66.760, 100.011 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 9999.000 * - 1.120 |
| R-factor | 0.1128 |
| Rwork | 0.114 |
| R-free | 0.13900 * |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 3pte |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.500 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.160 |
| High resolution limit [Å] | 1.120 | 1.120 |
| Rmerge | 0.041 | 0.208 |
| Total number of observations | 701505 * | |
| Number of reflections | 127013 | |
| <I/σ(I)> | 27.2 | 3 |
| Completeness [%] | 96.6 | 75.1 |
| Redundancy | 5.5 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.8 | 298 | PEG 8000, SODIUM PHOSPHATE, pH 6.80, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | enzyme | 20 (mg/ml) | |
| 2 | 1 | drop | PEG8000 | 15 (%) | |
| 3 | 1 | drop | sodium phosphate | 50 (mM) | pH6.8 |
| 4 | 1 | reservoir | PEG8000 | 20 (%) | |
| 5 | 1 | reservoir | sodium phosphate | 50 (mM) |
