3QU9
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant complexed with magnesium and tartrate
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 | 2009-09-24 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 84.174, 84.174, 79.365 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.21028 |
| Rwork | 0.209 |
| R-free | 0.25249 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.352 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.3.0034) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.940 |
| High resolution limit [Å] | 1.870 | 1.870 |
| Rmerge | 0.820 | |
| Number of reflections | 27292 | |
| <I/σ(I)> | 8.1 | 1 |
| Completeness [%] | 99.1 | 92.8 |
| Redundancy | 6.7 | 4.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8 | 294 | 0.1M POTASSIUM SODIUM TARTRATE, PH 8.0, 100MM IMIDAZOLE, 200MM SODIUM CHLORIDE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
