3QUQ
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, an open cap conformation
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2010-03-03 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.203, 65.336, 75.617 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.450 - 1.650 |
| R-factor | 0.16352 |
| Rwork | 0.163 |
| R-free | 0.17798 |
| Structure solution method | MR |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.441 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.700 |
| High resolution limit [Å] | 1.640 | 1.640 |
| Rmerge | 0.530 | |
| Number of reflections | 28023 | |
| <I/σ(I)> | 6.1 | 3 |
| Completeness [%] | 99.2 | 92.1 |
| Redundancy | 7.9 | 7.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 0.1M SODIUM FORMATE, PH 7.5, 20% PEG3350, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
