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 |