3MSN
Crystal structure of Thermolysin in complex with N-methylurea
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SEALED TUBE |
| Source details | OTHER |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2010-03-23 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.088, 93.088, 129.149 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 10.000 - 1.970 |
| R-factor | 0.176 |
| Rwork | 0.164 |
| R-free | 0.23100 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 2a7g |
| RMSD bond length | 0.005 |
| 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 | 2.000 |
| High resolution limit [Å] | 1.970 | 1.970 |
| Number of reflections | 21974 | |
| <I/σ(I)> | 22 | 3.9 |
| Completeness [%] | 96.1 | 98.3 |
| Redundancy | 7.3 | 6.5 |
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 |
