2ZQ2
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 | 2008-05-31 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 61.400, 63.900, 69.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.400 |
| R-factor | 0.1178 |
| Rwork | 0.117 |
| R-free | 0.16160 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 1k1p |
| RMSD bond length | 0.012 |
| RMSD bond angle | 0.030 |
| 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] | 30.000 | 1.420 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Number of reflections | 54593 | |
| <I/σ(I)> | 22.3 | 2.9 |
| Completeness [%] | 99.5 | 100 |
| Redundancy | 3.2 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 289 | 1.9M Ammonium sulfate, 50mM MES, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
