4UM4
STRUCTURE OF INORGANIC PYROPHOSPHATASE FROM ESCHERICHIA COLI IN COMPLEX WITH SULFATE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X6A |
| Synchrotron site | NSLS |
| Beamline | X6A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-12-08 |
| Detector | ADSC CCD |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 120.044, 108.943, 81.014 |
| Unit cell angles | 90.00, 97.48, 90.00 |
Refinement procedure
| Resolution | 19.099 - 2.650 |
| R-factor | 0.1954 |
| Rwork | 0.193 |
| R-free | 0.23460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1mjw |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.394 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 19.100 | 2.650 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.060 | 0.430 |
| Number of reflections | 27508 | |
| <I/σ(I)> | 10.7 | 2.4 |
| Completeness [%] | 92.0 | 94.1 |
| Redundancy | 2.2 | 2.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 4.6 | 0.1M SODIUM ACETATE TRIHYDRATE, 2.0M AMMONIUM SULFATE,5 MM DTT, pH 4.6 |
