1E34
PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3S, 4S)N-PARA- TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID) PYRROLIDIN-2-ONE SOAKED IN PH 9 BUFFER FOR ONE MINUTE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 1997-02-15 |
| Detector | PRINCETON SCIENTIFIC INSTRUMENTS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 50.430, 57.540, 74.390 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.620 - 1.800 |
| Rwork | 0.190 |
| R-free | 0.21800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3est |
| RMSD bond length | 0.011 |
| RMSD bond angle | 0.028 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | X-PLOR |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.620 | 1.830 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.047 | 0.062 |
| Total number of observations | 140172 * | |
| Number of reflections | 19681 | |
| <I/σ(I)> | 14.56 | 10.07 |
| Completeness [%] | 95.6 | 84.6 |
| Redundancy | 7.12 | 1.49 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 5 * | 25MM SODIUM SULPHATE, 25MM SODIUM ACETATE, PH 5.0; THEN SOAKED IN 25 MM SODIUM SULPHATE, 50MM SODIUM ACETATE, 20 MG/ML GAMMA-LACTAM, 10% (V/V) DMSO, PH 5.0 FOR 24 HOURS |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | protein | 20 (mg/ml) | |
| 2 | 1 | 1 | sodium acetate | 50 (mM) | |
| 3 | 1 | 1 | sodium sulfate | 25 (mM) | |
| 4 | 1 | 1 | PPE | 25 (mg/ml) | |
| 5 | 1 | 1 | DMSO | 10 (%(v/v)) |
