4WHQ
Alkylperoxo reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 6.5
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-07-11 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97918 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 128.259, 140.724, 167.824 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.010 - 1.780 |
R-factor | 0.1658 |
Rwork | 0.164 |
R-free | 0.19510 |
RMSD bond length | 0.011 |
RMSD bond angle | 1.522 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.810 |
High resolution limit [Å] | 1.780 | 4.830 | 1.780 |
Rmerge | 0.073 | 0.037 | 0.479 |
Rmeas | 0.082 | 0.041 | 0.547 |
Rpim | 0.036 | 0.018 | 0.255 |
Total number of observations | 671887 | ||
Number of reflections | 140459 | ||
<I/σ(I)> | 16.4 | ||
Completeness [%] | 97.7 | 86.9 | 97.2 |
Redundancy | 4.8 | 5 | 4.1 |
CC(1/2) | 0.997 | 0.811 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.5 | 295 | 1.2 M Ammonium Sulfate, 2.5 mM 2-mercaptoethanol, 100 mM MES pH 6.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop |