5M9W
Experimental MAD phased structure of thermolysin in complex with inhibitor JC65.
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 | 2014-08-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91841 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 92.516, 92.516, 130.503 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.600 - 1.210 |
R-factor | 0.1079 |
Rwork | 0.107 |
R-free | 0.12720 |
Structure solution method | MAD |
RMSD bond length | 0.012 |
RMSD bond angle | 1.171 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | SHELXDE |
Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.280 |
High resolution limit [Å] | 1.210 | 1.210 |
Rmerge | 0.488 | |
Number of reflections | 100158 | |
<I/σ(I)> | 24.68 | 4.88 |
Completeness [%] | 99.9 | 99.5 |
Redundancy | 12.93 | 12.49 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 50 MM TRIS/HCL, 1.9 M CSCL, 50% DMSO DOUBLE CRYSTAL MONOCHROMATOR |