4XD6
Phosphotriesterase Variant E2a
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
Synchrotron site | Australian Synchrotron |
Beamline | MX1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-18 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 85.739, 85.759, 88.372 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.280 - 1.750 |
R-factor | 0.217 |
Rwork | 0.214 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gy0 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.130 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | PHENIX ((PHENIX.REFINE: 1.9_1692)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 39.280 | 1.810 |
High resolution limit [Å] | 1.750 | 1.750 |
Rmerge | 0.073 | 0.459 |
Number of reflections | 60062 | |
<I/σ(I)> | 22.91 | 2.71 |
Completeness [%] | 90.5 | 92 |
Redundancy | 6.4 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM Na Cacodylate, 30% methane-2,,4-pentanediol |