3MSA
Crystal structure of Thermolysin in complex with 3-Bromophenol
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 | 93.111, 93.111, 128.726 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.660 |
| R-factor | 0.1663 |
| Rwork | 0.160 |
| R-free | 0.20000 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2a7g |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.025 |
| 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 | 1.690 |
| High resolution limit [Å] | 1.660 | 1.660 |
| Number of reflections | 36281 | |
| <I/σ(I)> | 21.6 | 4.8 |
| Completeness [%] | 94.9 | 94.4 |
| Redundancy | 9.4 | 9.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 288 | 50 mM Tris/HCl, 50 % DMSO, 1.8 CsCl, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 288K |
