3GY3
A comparative study on the inhibition of bovine beta-trypsin by bis-benzamidines diminazene and pentamidine by X-ray crystallography and ITC
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | LNLS BEAMLINE D03B-MX1 |
| Synchrotron site | LNLS |
| Beamline | D03B-MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2006-09-27 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 1.428 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 53.393, 53.393, 104.760 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.230 - 1.700 |
| R-factor | 0.17721 |
| Rwork | 0.175 |
| R-free | 0.21184 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.574 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.739 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Number of reflections | 19849 | |
| <I/σ(I)> | 55.5 | 9.3 |
| Completeness [%] | 98.9 | 97.2 |
| Redundancy | 9.7 | 8.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 291 | 14.5% PEG4000, 0.1M ammonium sulfate, 0.05M Tris-HCl, 0.008M CaCl2, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K |
