2ZDL
Exploring trypsin S3 pocket
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X12 |
Temperature [K] | 110 |
Detector technology | CCD |
Collection date | 2007-11-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.00001 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 54.500, 54.500, 108.600 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 1.800 |
R-factor | 0.1432 |
Rwork | 0.141 |
R-free | 0.20770 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1gi1 |
RMSD bond length | 0.007 |
RMSD bond angle | 0.023 |
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 | 1.830 |
High resolution limit [Å] | 1.800 | 1.800 |
Number of reflections | 16745 | |
<I/σ(I)> | 15.4 | 2.8 |
Completeness [%] | 93.1 | 93.4 |
Redundancy | 4 | 3.2 |
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 |