5FSS
Structure of thermolysin prepared by the 'soak-and-freeze' method under 40 bar of krypton 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 | 92.749, 92.749, 128.995 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 46.375 - 1.500 |
| R-factor | 0.1624 |
| Rwork | 0.162 |
| R-free | 0.17960 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3do1 |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.193 |
| 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] | 46.370 | 1.590 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.080 | 0.640 |
| Number of reflections | 52712 | |
| <I/σ(I)> | 34.3 | 6.7 |
| Completeness [%] | 99.5 | 98.8 |
| Redundancy | 34.9 | 35.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 1:1 WITH 50MM MES PH6, 1MNACL 45%(V/V) DMSO RESERVOIR: 35% SATURATED AMONIUM SULPHATE |
