2BDA
Porcine pancreatic elastase complexed with N-acetyl-NPI and Ala-Ala at pH 5.0
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SLS BEAMLINE X06SA |
| Synchrotron site | SLS |
| Beamline | X06SA |
| Temperature [K] | 127 |
| Detector technology | CCD |
| Collection date | 2005-05-02 |
| Detector | MARRESEARCH |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.507, 57.665, 73.872 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.600 - 1.800 |
| R-factor | 0.173 |
| Rwork | 0.171 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3est |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.662 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.600 | 1.900 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.086 | 0.460 |
| Number of reflections | 20470 | |
| <I/σ(I)> | 11.1 | 2.4 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 3.2 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5 | 294 | 25MM SODIUM SULPHATE, 25MM SODIUM ACETATE (PH 5.0), 25 MG/ML PPE AND 17.5 MG/ML AcNPI, AND THEN SOAKED WITH ALA-ALA (2 MG) IN 250MM SODIUM ACETATE (PH 5.0) (5 MICROLITRES) FOR 30 MIN, VAPOR DIFFUSION, HANGING DROP, temperature 294K |
