3QYP
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, glu47asn mutant complexed with calcium and phosphate
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 | 2009-11-10 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.936, 77.182, 70.803 |
| Unit cell angles | 90.00, 90.21, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.600 |
| R-factor | 0.18581 |
| Rwork | 0.185 |
| R-free | 0.21707 |
| Structure solution method | MR |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.343 |
| 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 | 1.630 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.800 | |
| Number of reflections | 61148 | |
| <I/σ(I)> | 9.5 | 1 |
| Completeness [%] | 95.3 | 69 |
| Redundancy | 3.9 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 0.1M MES, PH 6.0, 20% PEG8000, 200MM CALCIUM ACETATE, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
