4D91
Thermolysin In Complex With DMSO And Acetate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-06-25 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 1.9 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.425, 93.425, 129.923 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 34.340 - 1.900 |
| R-factor | 0.1515 |
| Rwork | 0.150 |
| R-free | 0.18440 |
| Structure solution method | SAD |
| RMSD bond length | 0.017 |
| RMSD bond angle | 0.979 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | SHELXCD |
| Refinement software | PHENIX ((phenix.refine: 1.7_650)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 49334 | |
| <I/σ(I)> | 82.5 | 11.3 |
| Completeness [%] | 98.3 | 95.9 |
| Redundancy | 30.6 | 27.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291 | 1.9 M cesium chloride, 50% DMSO, 50 mM Tris, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
