3QU5
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp11asn mutant
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 | 2009-10-08 |
| Detector | ADSC QUANTUM 315 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 42.801, 77.208, 70.758 |
| Unit cell angles | 90.00, 90.41, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.240 |
| R-factor | 0.1303 |
| Rwork | 0.129 |
| R-free | 0.16034 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.407 |
| 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] | 40.000 | 1.260 |
| High resolution limit [Å] | 1.240 | 1.240 |
| Rmerge | 0.550 | |
| Number of reflections | 129987 | |
| <I/σ(I)> | 8 | 1.4 |
| Completeness [%] | 96.3 | 68.4 |
| Redundancy | 4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 294 | 0.1M BIS-TRIS, PH 6.5, 25% PEG3350, 200MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
