3HXJ
Crystal Structure of Pyrrolo-quinoline quinone (PQQ_DH) from Methanococcus maripaludis, Northeast Structural Genomics Consortium Target MrR86
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-05-31 |
| Detector | MARMOSAIC 325 mm CCD |
| Wavelength(s) | 0.97905 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 99.225, 66.958, 112.082 |
| Unit cell angles | 90.00, 115.29, 90.00 |
Refinement procedure
| Resolution | 19.980 - 2.000 |
| R-factor | 0.196 |
| Rwork | 0.195 |
| R-free | 0.24200 |
| Structure solution method | SAD |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.200 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | SnB (then SOLVE/RESOLVE) |
| Refinement software | CNS (1.2 & XtalView) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.067 | 0.281 |
| Number of reflections | 173972 | |
| <I/σ(I)> | 17.5 | 3 |
| Completeness [%] | 98.7 | 89.2 |
| Redundancy | 3.6 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | microbatch, under oil | 5.5 | 291 | Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5), Reservoir solution: 0.1 M Bis-Tris (pH 5.5), 25% PEG3350, and 0.2 M Lithium sulfate, microbatch, under oil, temperature 291K |
