4WHS
4-fluorocatechol bound to 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 | 128.013, 140.665, 168.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.550 - 1.350 |
R-factor | 0.1378 |
Rwork | 0.136 |
R-free | 0.16690 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3t63 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.402 |
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 | 1.370 |
High resolution limit [Å] | 1.350 | 3.660 | 1.350 |
Rmerge | 0.099 | 0.049 | 0.506 |
Rmeas | 0.110 | 0.056 | 0.564 |
Rpim | 0.048 | 0.026 | 0.247 |
Total number of observations | 1617767 | ||
Number of reflections | 309614 | ||
<I/σ(I)> | 12.3 | ||
Completeness [%] | 94.7 | 51.1 | 100 |
Redundancy | 5.2 | 4.4 | 5.1 |
CC(1/2) | 0.992 | 0.835 |
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 |