4PBF
Phosphotriesterase variant Rev12
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
Synchrotron site | Australian Synchrotron |
Beamline | MX2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-01-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 65 |
Unit cell lengths | 123.696, 123.696, 112.132 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 48.330 - 1.900 |
R-factor | 0.1567 |
Rwork | 0.141 |
R-free | 0.17280 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4gy0 |
RMSD bond length | 0.006 |
RMSD bond angle | 0.970 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 48.330 | 1.940 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.163 | 1.322 |
Number of reflections | 76542 | |
<I/σ(I)> | 14.6 | 2.4 |
Completeness [%] | 97.6 | 100 |
Redundancy | 11 | 10.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277.15 | 100 mM Nal Cacodylate, 35% 2-methyl-2,4-pentanediol |