1J8A
CRYSTAL STRUCTURE OF BENZAMIDINE INHIBITED BOVINE PANCREATIC TRYPSIN AT 105K TO 1.21A RESOLUTION FROM LABORATORY SOURCE WITH HIGH NUMBER OF WATERS MODELLED
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR590 |
| Temperature [K] | 105 |
| Detector technology | ENRAF-NONIUS |
| Collection date | 2000-06-09 |
| Detector | ENRAF-NONIUS |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.275, 58.568, 66.141 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.900 - 1.210 |
| R-factor | 0.161 |
| Rwork | 0.160 |
| R-free | 0.17800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ptp |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.574 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.900 | 1.240 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.061 | 0.429 |
| Number of reflections | 64859 | |
| <I/σ(I)> | 13.2 | 1.5 |
| Completeness [%] | 97.4 | 77.1 |
| Redundancy | 10.5 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 293.15 | PEG 6000, ammonium sulfate, tris-HCl, benzamidine, calcium chloride, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 293.15K |
