3UP8
Crystal structure of a putative 2,5-diketo-D-gluconic acid reductase B
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2011-11-16 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 57.283, 88.768, 123.638 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 44.850 - 1.960 |
| R-factor | 0.21233 |
| Rwork | 0.211 |
| R-free | 0.24010 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1vbj |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.141 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0110) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.040 |
| High resolution limit [Å] | 1.960 | 1.970 |
| Rmerge | 0.077 | 0.505 |
| Number of reflections | 45807 | |
| <I/σ(I)> | 10 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 12.4 | 12.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 60% Tacsimate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
