3QU4
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13ala mutant
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 110 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-09-30 |
| Detector | RIGAKU RAXIS IV++ |
| Spacegroup name | P 1 |
| Unit cell lengths | 69.945, 76.217, 95.588 |
| Unit cell angles | 89.97, 89.97, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.100 |
| R-factor | 0.21846 |
| Rwork | 0.216 |
| R-free | 0.28583 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.177 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0089) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.730 | |
| Number of reflections | 133986 | |
| <I/σ(I)> | 4.5 | 0.6 |
| Completeness [%] | 93.2 | 83.9 |
| Redundancy | 1.7 | 1.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 291 | 0.1M MES, PH 6.0, 20% PEG8000, 200MM CALCIUM ACETATE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 291K |
