1QGF
PORCINE PANCREATIC ELASTASE COMPLEXED WITH (3R, 4S)N-PARA-TOLUENESULPHONYL-3-ETHYL-4-(CARBOXYLIC ACID)PYRROLIDIN-2-ONE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU RU200 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 1996-03 |
Detector | MARRESEARCH |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 50.220, 57.630, 74.480 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 20.800 - 1.700 |
Rwork | 0.183 |
R-free | 0.21000 |
Structure solution method | OTHER |
Starting model (for MR) | 3est |
RMSD bond length | 0.015 |
RMSD bond angle | 0.024 |
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] | 20.760 | 1.740 |
High resolution limit [Å] | 1.700 | 1.700 |
Rmerge | 0.036 | 0.111 |
Total number of observations | 153319 * | |
Number of reflections | 23759 | |
<I/σ(I)> | 16.82 | 12.12 |
Completeness [%] | 97.6 | 95.2 |
Redundancy | 3.88 | 3.37 |
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, pH 5.00 |
Crystallization Reagents in Literatures
ID | crystal ID | solution | reagent name | concentration (unit) | details |
1 | 1 | 1 | alpha-lactam | (mg/ml) | |
2 | 1 | 1 | sodium acetate | (mM) | |
3 | 1 | 1 | sodium sulfate | (mM) | |
4 | 1 | 1 | PPE | (mg/ml) | |
5 | 1 | 1 | DMSO | (%(v/v)) |