5KDE
Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 1 and inorganic pyrophosphate
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 | 2015-10-18 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 99.965, 99.965, 97.559 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.650 |
| R-factor | 0.20578 |
| Rwork | 0.204 |
| R-free | 0.24015 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4z72 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.807 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.720 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.090 | |
| Number of reflections | 8828 | |
| <I/σ(I)> | 29 | 5 |
| Completeness [%] | 99.6 | 100 |
| Redundancy | 6.8 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M HEPES pH 7.5, 1.6 M NaH2PO4, and 0.2 M KH2PO4 |
