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 |
