4WHP
Resting 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 | 127.919, 140.767, 168.191 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.020 - 1.541 |
R-factor | 0.1416 |
Rwork | 0.140 |
R-free | 0.17190 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3t63 |
RMSD bond length | 0.007 |
RMSD bond angle | 1.332 |
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 | 1.570 |
High resolution limit [Å] | 1.540 | 4.180 | 1.540 |
Rmerge | 0.124 | 0.051 | 0.475 |
Rmeas | 0.139 | 0.057 | 0.552 |
Rpim | 0.061 | 0.025 | 0.277 |
Total number of observations | 1026896 | ||
Number of reflections | 206314 | ||
<I/σ(I)> | 12.1 | ||
Completeness [%] | 93.4 | 57.1 | 100 |
Redundancy | 5 | 4.6 | 3.7 |
CC(1/2) | 0.995 | 0.832 |
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 MES pH 6.5; 2:1 ratio of well sol. to 40 mg/ml protein solution in drop |