5FSJ
Structure of thermolysin prepared by the 'soak-and-freeze' method under 45 bar of oxygen pressure
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Detector | DECTRIS PILATUS 6M |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.922, 92.922, 130.252 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.461 - 1.201 |
| R-factor | 0.1048 |
| Rwork | 0.104 |
| R-free | 0.12160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3do1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.149 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.270 |
| High resolution limit [Å] | 1.200 | 1.200 |
| Rmerge | 0.070 | 0.080 |
| Number of reflections | 100246 | |
| <I/σ(I)> | 23 | 2.65 |
| Completeness [%] | 97.0 | 88.8 |
| Redundancy | 15.3 | 11.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 1:1 WITH 50 MM MES PH6, 1M NACL 45%(V/V) DMSO RESERVOIR: 35% SATURATED AMONIUM SULPHATE |
