3N21
Crystal structure of Thermolysin in complex with S-1,2-Propandiol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-04-13 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.138, 93.138, 128.620 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.870 |
| R-factor | 0.1824 |
| Rwork | 0.177 |
| R-free | 0.23200 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.021 |
| 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 | 1.900 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Number of reflections | 26610 | |
| <I/σ(I)> | 15.3 | 3.2 |
| Completeness [%] | 99.4 | 99.9 |
| Redundancy | 5.7 | 5.8 |
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 |
