6QMG
Phosphopantetheine adenylyltransferase from Mycobacterium tuberculosis in complex with 5-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid at 1.8A resolution.
Replaces: 6G7VExperimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2012-07-02 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.98 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 98.094, 98.094, 113.090 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 67.920 - 1.650 |
| R-factor | 0.213 |
| Rwork | 0.212 |
| R-free | 0.22700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1tfu |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.030 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | PHASER |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 67.923 | 67.923 | 1.740 |
| High resolution limit [Å] | 1.648 | 5.210 | 1.650 |
| Rmerge | 0.048 | 1.589 | |
| Rmeas | 0.072 | 0.053 | 1.672 |
| Rpim | 0.016 | 0.013 | 0.375 |
| Total number of observations | 501122 | ||
| Number of reflections | 25454 | 871 | 3690 |
| <I/σ(I)> | 26.4 | 10.8 | 0.5 |
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 19.7 | 17.1 | 19.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 293 | MPD, CoHexamine Chloride, Cacodylate/Tris |
