6AWH
Staphylococcus aureus Type II pantothenate kinase in complex with ATP and pantothenate analog Deoxy-MeO-N5Pan
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | CLSI BEAMLINE 08ID-1 |
| Synchrotron site | CLSI |
| Beamline | 08ID-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-12-17 |
| Detector | RAYONIX MX-300 |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.776, 136.671, 141.393 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 98.270 - 1.900 |
| R-factor | 0.1964 |
| Rwork | 0.195 |
| R-free | 0.22560 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.509 |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 98.270 | |
| High resolution limit [Å] | 1.900 | 1.900 |
| Number of reflections | 87345 | |
| <I/σ(I)> | 4.9 | |
| Completeness [%] | 99.4 | |
| Redundancy | 5.56 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 289.15 | 23% PEG3350, 0.1 M ammonium sulfate, 0.1 M Bis-Tris, pH 6.5 |
