5DUL
1-deoxy-D-xylulose 5-phosphate reductoisomerase from Yersinia pestis in complex with NADPH
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-02-28 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9792 |
| Spacegroup name | P 32 |
| Unit cell lengths | 121.306, 121.306, 86.827 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 35.020 - 2.600 |
| R-factor | 0.1959 |
| Rwork | 0.194 |
| R-free | 0.23820 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3iie |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.516 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 35.100 | 50.000 | 2.640 |
| High resolution limit [Å] | 2.600 | 7.050 | 2.600 |
| Rmerge | 0.111 | 0.065 | 0.738 |
| Rmeas | 0.123 | 0.075 | 0.832 |
| Rpim | 0.054 | 0.036 | 0.379 |
| Total number of observations | 230854 | ||
| Number of reflections | 43562 | ||
| <I/σ(I)> | 10.2 | 2 | |
| Completeness [%] | 99.6 | 96.2 | 98.8 |
| Redundancy | 5.3 | 4.3 | 4.6 |
| CC(1/2) | 0.992 | 0.871 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 289 | 0.2 M sodium chloride, 0.1 M HEPES buffer, 25% PEG 3350, 10 mM NADPH |
