3F28
Thermolysin inhibition
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2008-02-15 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.91841 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.520, 92.520, 128.946 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 10.000 - 1.680 |
R-factor | 0.1906 |
Rwork | 0.189 |
R-free | 0.23600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1tmn |
RMSD bond length | 0.008 |
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] | 30.000 | 1.710 |
High resolution limit [Å] | 1.680 | 1.680 |
Number of reflections | 37792 | |
<I/σ(I)> | 31.6 | 3.1 |
Completeness [%] | 99.8 | |
Redundancy | 9.8 | 6.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 288 | 50mMTris/HCl, 50%DMSO, 1.9MCsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K |