6NPA
X-ray crystal structure of TmpB, (R)-1-hydroxy-2-trimethylaminoethylphosphonate oxygenase, with (R)-1-hydroxy-2-trimethylaminoethylphosphonate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-06 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 70.110, 151.322, 135.833 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.730 |
| R-factor | 0.2238 |
| Rwork | 0.222 |
| R-free | 0.25060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4mlm |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.067 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.760 |
| High resolution limit [Å] | 1.730 | 4.690 | 1.730 |
| Rmerge | 0.067 | 0.032 | 0.957 |
| Rmeas | 0.072 | 0.035 | 1.030 |
| Rpim | 0.026 | 0.013 | 0.380 |
| Total number of observations | 568175 | ||
| Number of reflections | 76571 | ||
| <I/σ(I)> | 7.6 | ||
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 7.4 | 6.9 | 7.4 |
| CC(1/2) | 0.999 | 0.874 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 10 mg/mL TmpB, 0.2 M calcium chloride, 0.1 M HEPES, pH 7.5, 27-33% PEG4000 |
