4WHR
Anhydride reaction intermediate trapped in Protocatechuate 3,4-dioxygenase (pseudomonas putida) at pH 8.5
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 | 128.437, 140.644, 168.291 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.470 - 1.580 |
R-factor | 0.1506 |
Rwork | 0.148 |
R-free | 0.19180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3t63 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.465 |
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 | 1.610 |
High resolution limit [Å] | 1.580 | 4.290 | 1.580 |
Rmerge | 0.142 | 0.069 | 0.351 |
Rmeas | 0.162 | 0.079 | 0.454 |
Rpim | 0.076 | 0.037 | 0.283 |
Total number of observations | 756615 | ||
Number of reflections | 188155 | ||
<I/σ(I)> | 12.2 | ||
Completeness [%] | 91.4 | 49.6 | 93.7 |
Redundancy | 4 | 4.2 | 2.1 |
CC(1/2) | 0.985 | 0.794 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 295 | 1.2 M Ammonium Sulfate, 2.5 mM 2-mercaptoethanol, 100 mM Tris-HCl pH 8.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop |