4NE2
Pantothenamide-bound Pantothenate Kinase from Klebsiella pneumoniae
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 | 2013-02-28 |
| Detector | MARMOSAIC 300 mm CCD |
| Spacegroup name | F 2 2 2 |
| Unit cell lengths | 106.765, 180.366, 181.488 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.630 - 1.900 |
| R-factor | 0.157 |
| Rwork | 0.154 |
| R-free | 0.21400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4gi7 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.286 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | PHASER (2.3.0) |
| Refinement software | REFMAC (5.7.0032) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 1.970 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.121 | 0.453 |
| Number of reflections | 68657 | |
| <I/σ(I)> | 19.5 | |
| Completeness [%] | 99.9 | 100 |
| Redundancy | 8.3 | 8.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 8.5 | 289 | 0.5 uL protein + 0.5 uL buffer (2M sodium formate, 0.1M Tris HCl), pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K |
