5MNR
Thermolysin in complex with inhibitor JC256
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-07-17 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.918409 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.735, 92.735, 130.538 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.155 - 1.249 |
| R-factor | 0.104 |
| Rwork | 0.103 |
| R-free | 0.12680 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8tln |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | PHASER |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.320 |
| High resolution limit [Å] | 1.249 | 1.249 |
| Rmerge | 0.478 | |
| Number of reflections | 91757 | |
| <I/σ(I)> | 25.38 | 4.94 |
| Completeness [%] | 99.9 | 99.6 |
| Redundancy | 12.8 | 12.9 |
| CC(1/2) | 1.000 | 0.938 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 292 | 1.9 M CsCl, 50 mM Tris (pH 7.5), 50% DMSO |
