3SMP
Monoclinic crystal structure of human pantothenate kinase 1 alpha
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-D |
| Synchrotron site | APS |
| Beamline | 23-ID-D |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-06-23 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1.0332 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 152.680, 66.680, 88.160 |
| Unit cell angles | 90.00, 92.20, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.900 |
| R-factor | 0.211 |
| Rwork | 0.209 |
| R-free | 0.24200 |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.471 |
| Data scaling software | XSCALE |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.950 | |
| High resolution limit [Å] | 1.900 | 8.500 | 1.900 |
| Rmerge | 0.063 | 0.036 | 0.923 |
| Number of reflections | 69596 | 759 | 5128 |
| <I/σ(I)> | 11.65 | 30.5 | 1.5 |
| Completeness [%] | 99.5 | 90.7 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 20% peg-1500, 0.2 M magnesium chloride, 0.1 M sodium cacodylate, pH 5.5, vapor diffusion, sitting drop |
