5JS3
Thermolysin in complex with JC114.
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 | 2014-08-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.918410 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 92.616, 92.616, 131.463 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.104 - 1.160 |
| R-factor | 0.1042 |
| Rwork | 0.103 |
| R-free | 0.12360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 8tln |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.190 |
| 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 | 1.230 |
| High resolution limit [Å] | 1.160 | 1.160 |
| Rmerge | 0.066 | 0.447 |
| Number of reflections | 114612 | |
| <I/σ(I)> | 26.54 | |
| Completeness [%] | 99.5 | 98.3 |
| Redundancy | 16.08 | 15.38 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.5 | 291.15 | 50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO |
