3HML
Crystal Structure of PqqC Active Site Mutant H154S in Complex with PQQ
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X11 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X11 |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2008-10-30 |
Detector | MAR555 FLAT PANEL |
Wavelength(s) | 0.8148 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 75.060, 118.291, 68.040 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.370 - 2.350 |
R-factor | 0.215 |
Rwork | 0.212 |
R-free | 0.26100 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1otw |
RMSD bond length | 0.018 |
RMSD bond angle | 1.696 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.25) |
Phasing software | MOLREP |
Refinement software | REFMAC |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 39.440 | 39.440 | 2.480 |
High resolution limit [Å] | 2.350 | 7.200 | 2.350 |
Rmerge | 0.107 | 0.070 | 0.812 |
Total number of observations | 172549 | 5713 | 19422 |
Number of reflections | 25868 | ||
<I/σ(I)> | 13.6 | 36 | 1.7 |
Completeness [%] | 99.7 | 99.3 | 98.4 |
Redundancy | 6.7 | 6.2 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 1.0M Ammonium sulfate, 0.1M HEPES pH 7.0, 0.5% w/v Polyethylene glycol 8000, vapor diffusion, sitting drop, temperature 293K |