2ZQ1
Exploring trypsin S3 pocket
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 103 |
| Detector technology | CCD |
| Collection date | 2008-05-30 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 54.900, 54.900, 109.000 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.680 |
| R-factor | 0.1621 |
| Rwork | 0.149 |
| R-free | 0.21840 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2zdk |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.026 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.710 |
| High resolution limit [Å] | 1.680 | 1.680 |
| Number of reflections | 21968 | |
| <I/σ(I)> | 19.7 | 2.3 |
| Completeness [%] | 94.5 | 71.8 |
| Redundancy | 1.8 | 1.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289 | 0.1M Imidazole buffer, 0.1M ammonium sulfate, 30% PEG8000, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
