5TAJ
Conformational Sampling Differences across the Arrhenius Plot Biphasic Break Point at Ambient Temperature in the Enzyme Thermolysin
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RUH3R |
| Temperature [K] | 308.2 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-05-01 |
| Detector | RIGAKU RAXIS IV |
| Wavelength(s) | 1.54178 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 93.335, 93.335, 130.612 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.415 - 2.031 |
| R-factor | 0.1477 |
| Rwork | 0.145 |
| R-free | 0.20180 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3dnz |
| RMSD bond length | 0.020 |
| RMSD bond angle | 1.292 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.7.3_928) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.100 |
| High resolution limit [Å] | 2.030 | 2.030 |
| Rmerge | 0.122 | |
| Number of reflections | 22340 | 4012 |
| <I/σ(I)> | 22 | |
| Completeness [%] | 99.8 | 97.9 |
| Redundancy | 18.8 | 5.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.3 | 293 | 1.4 M (NH 4 ) 2 SO 4 , 12% glycerol, 100 mM Tris buffer, pH 8.3 |
