3QUT
Crystal structure of pyrophosphatase from bacteroides thetaiotaomicron, asp13asn mutant, an open 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 | P 21 21 21 |
| Unit cell lengths | 45.475, 65.405, 76.168 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 49.630 - 1.500 |
| R-factor | 0.14545 |
| Rwork | 0.145 |
| R-free | 0.17227 |
| Structure solution method | MR |
| Starting model (for MR) | 3qu2 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.387 |
| 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 | 1.530 |
| High resolution limit [Å] | 1.500 | 1.500 |
| Rmerge | 0.600 | |
| Number of reflections | 37187 | |
| <I/σ(I)> | 7.4 | 3 |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 8 | 7.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 0.15M MALIC ACID, PH 7, 20% PEG3350, 5MM MAGNESIUM CHLORIDE, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K |
