5FXN
Structure of thermolysin solved by SAD from data collected by Direct Data Collection (DDC) using the ESRF RoboDiff goniometer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE MASSIF-1 |
| Synchrotron site | ESRF |
| Beamline | MASSIF-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-01-26 |
| Detector | DECTRIS PILATUS3 2M |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.100, 93.100, 130.302 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 80.630 - 1.450 |
| R-factor | 0.14576 |
| Rwork | 0.144 |
| R-free | 0.18031 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.506 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | SHELXDE |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 46.600 | 1.500 |
| High resolution limit [Å] | 1.450 | 1.450 |
| Rmerge | 0.080 | 0.650 |
| Number of reflections | 55022 | |
| <I/σ(I)> | 27.3 | 1.3 |
| Completeness [%] | 92.5 | 61.4 |
| Redundancy | 34.1 | 18.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
