3QXG
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron complexed with calcium, a closed 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 | 2010-01-23 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 114.065, 70.586, 76.323 |
| Unit cell angles | 90.00, 119.77, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.240 |
| R-factor | 0.1533 |
| Rwork | 0.152 |
| R-free | 0.18203 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.411 |
| 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 | 1.260 |
| High resolution limit [Å] | 1.240 | 1.240 |
| Number of reflections | 147352 | |
| <I/σ(I)> | 7.4 | 0.9 |
| Completeness [%] | 99.0 | 86 |
| Redundancy | 3 | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 4.5 | 294 | 0.1M SODIUM ACETATE, PH 4.5, 0.2M CALCIUM ACETATE, 30% PEG400, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
