3HNH
Crystal Structure of PqqC Active Site Mutant Y175S,R179S in complex with a reaction intermediate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-05-07 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 0.934 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 73.792, 115.347, 67.062 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.629 - 1.800 |
| R-factor | 0.19 |
| Rwork | 0.189 |
| R-free | 0.22000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1otv |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.573 |
| 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] | 49.629 | 49.630 | 1.900 |
| High resolution limit [Å] | 1.800 | 5.690 | 1.800 |
| Rmerge | 0.074 | 0.046 | 0.688 |
| Total number of observations | 118953 | 2564 | 13190 |
| Number of reflections | 26201 | ||
| <I/σ(I)> | 13.7 | 29.9 | 1.8 |
| Completeness [%] | 97.7 | 71 | 95.4 |
| Redundancy | 4.5 | 3.9 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2M Sodium chloride, 0.1M Tris pH 8.5, 25% w/v Polyethylene glycol 3350, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
