4Z72
Crystal structure of inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with two phosphate ions
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-ID |
| Synchrotron site | APS |
| Beamline | 22-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-03-07 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 99.319, 99.319, 96.732 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 40.000 - 2.352 |
| R-factor | 0.20965 |
| Rwork | 0.208 |
| R-free | 0.24094 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4z71 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.492 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 50.000 |
| High resolution limit [Å] | 2.350 |
| Number of reflections | 11538 |
| <I/σ(I)> | 18.1 |
| Completeness [%] | 99.3 |
| Redundancy | 7.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | reservoir: 1.6 M KH2PO4, 100 mM HEPES pH 7.75 and 2 mM CaCl2 |
