3FV9
Crystal structure of putative mandelate racemase/muconatelactonizing enzyme from ROSEOVARIUS NUBINHIBENS ISM complexed with magnesium
Experimental procedure
| Experimental method | SAD |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Detector | MAR scanner 180 mm plate |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 169.082, 174.566, 108.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.205 |
| Rwork | 0.203 |
| R-free | 0.24100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.183 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.25) |
| Phasing software | PHASER |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 46.094 | 46.090 | 2.010 |
| High resolution limit [Å] | 1.900 | 6.020 | 1.900 |
| Rmerge | 0.073 | 0.041 | 0.378 |
| Total number of observations | 117130 | 363082 | |
| Number of reflections | 240078 | ||
| <I/σ(I)> | 7.619 | 12.8 | 1.5 |
| Completeness [%] | 95.9 | 99.2 | 92.1 |
| Redundancy | 12.3 | 14.1 | 10.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 298 | 24% PEG3350, 0.1M HEPES, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
