5KDF
Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 6 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 | 2015-12-19 |
| Detector | RAYONIX MX300-HS |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 63 2 2 |
| Unit cell lengths | 98.972, 98.972, 97.571 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.450 |
| R-factor | 0.18798 |
| Rwork | 0.186 |
| R-free | 0.21763 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4z72 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.620 |
| 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 | 2.490 |
| High resolution limit [Å] | 2.450 | 2.450 |
| Number of reflections | 10662 | |
| <I/σ(I)> | 29 | |
| Completeness [%] | 97.7 | 99.8 |
| Redundancy | 11.8 | 12.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 294 | 0.1 M HEPES pH 7.75 1.4 M K H2PO4 2 mM CaCl2 |
