3QH5
Structure of Thermolysin in complex with N-Carbobenzyloxy-L-aspartic acid and L-Phenylalanine Methyl Ester
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CHESS BEAMLINE F2 |
| Synchrotron site | CHESS |
| Beamline | F2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-12-04 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.9202 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.686, 92.686, 128.764 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 27.440 - 1.500 |
| R-factor | 0.14576 |
| Rwork | 0.144 |
| R-free | 0.18707 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8tln |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.468 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.539 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.058 | 0.907 |
| Number of reflections | 52719 | |
| <I/σ(I)> | 22.9 | 2.1 |
| Completeness [%] | 99.7 | 98.1 |
| Redundancy | 13.4 | 10.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 298 | THERMOLYSIN WAS DISSOLVED IN 30% DMSO, 36mM TRIS/HCl, 1M CALCIUM ACETATE pH 6.3 AT 100MG/ML, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
