3MS3
Crystal structure of Thermolysin in complex with Aniline
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 | 2008-02-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.91841 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.033, 93.033, 129.651 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.540 |
| R-factor | 0.141 |
| Rwork | 0.137 |
| R-free | 0.19200 |
| Structure solution method | AB INITIO |
| Starting model (for MR) | 2a7g |
| RMSD bond length | 0.009 |
| RMSD bond angle | 0.029 |
| 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] | 25.000 | 1.570 |
| High resolution limit [Å] | 1.540 | 1.540 |
| Number of reflections | 49197 | |
| <I/σ(I)> | 48.3 | 5.7 |
| Completeness [%] | 99.1 | 99.4 |
| Redundancy | 8.5 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 288 | 50 mM Tris/HCl, 50 % DMSO, 1.8 M CsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
