3QUB
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47ala mutant complexed with sulfate
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 | 85.382, 85.382, 78.915 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.19918 |
| Rwork | 0.198 |
| R-free | 0.24274 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.253 |
| 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 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.770 | |
| Number of reflections | 27369 | |
| <I/σ(I)> | 4.6 | 1 |
| Completeness [%] | 99.1 | 99.6 |
| Redundancy | 4.4 | 3.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 294 | 0.1M TRIS-HCL, PH 8.5, 30% PEG4000, 200MM LITHIUM SULFATE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
