5GMR
Crystal structure of the mutant M3+S202W/I203F of the esterase E40
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL19U1 |
Synchrotron site | SSRF |
Beamline | BL19U1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-10-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9793 |
Spacegroup name | P 1 |
Unit cell lengths | 63.133, 73.679, 85.553 |
Unit cell angles | 67.54, 68.32, 76.86 |
Refinement procedure
Resolution | 40.007 - 1.800 |
R-factor | 0.1695 |
Rwork | 0.168 |
R-free | 0.20410 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4xvc |
RMSD bond length | 0.006 |
RMSD bond angle | 0.999 |
Data scaling software | HKL-3000 |
Phasing software | SHELXDE |
Refinement software | PHENIX (1.6.4_486) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 1.860 |
High resolution limit [Å] | 1.800 | 1.800 |
Rmerge | 0.071 | |
Number of reflections | 118334 | |
<I/σ(I)> | 19.613 | |
Completeness [%] | 96.6 | |
Redundancy | 1.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.1M succinic acid (pH 6.5), 15% (w/v) PEG 3350 |