4M7X
Staphylococcus aureus Type II pantothenate kinase in complex with a pantothenate analog
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-ID |
Synchrotron site | APS |
Beamline | 19-ID |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-03-25 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.97918 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 56.920, 136.530, 73.620 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.000 - 1.420 |
R-factor | 0.172 |
Rwork | 0.171 |
R-free | 0.19420 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2ews |
RMSD bond length | 0.015 |
RMSD bond angle | 1.513 |
Data scaling software | SCALA (3.3.20) |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0027) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 68.265 | 36.810 | 1.500 |
High resolution limit [Å] | 1.420 | 4.490 | 1.420 |
Rmerge | 0.053 | 0.736 | |
Total number of observations | 21406 | 56576 | |
Number of reflections | 53304 | ||
<I/σ(I)> | 14.1 | 11 | 1.1 |
Completeness [%] | 98.1 | 98.8 | 96.5 |
Redundancy | 9.7 | 11.6 | 7.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 8.5 | 291 | 0.01 M inhibitor, 0.01 M magnesium chloride, 0.01 M ATP were added to the protein sample. 30% PEG4000, 0.2M magnesium chloride, 0.1M Tris hydrochloride, pH 8.5, vapor diffusion, temperature 291K |