3ZI6
Structure of thermolysin solved by SAD from data collected by Direct Data Collection (DDC) using the GRob robot goniometer
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-05-03 |
| Detector | ADSC CCD |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.754, 92.754, 129.224 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| R-factor | 0.16566 |
| Rwork | 0.164 |
| R-free | 0.20382 |
| Structure solution method | SAD |
| Starting model (for MR) | NONE |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.841 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | SHELXCDE |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.070 | 0.200 |
| Number of reflections | 22899 | |
| <I/σ(I)> | 57.2 | 25.9 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 41.2 | 43 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.2 | pH 7.2 |
