5B8H
Crystal Structure of Type III pantothenate kinase (PanK III) from Burkholderia cenocepacia complexed with pantothenate, imidodiphosphate, and AMP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 21-ID-F |
Synchrotron site | APS |
Beamline | 21-ID-F |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2015-04-02 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97872 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 44.210, 72.750, 154.020 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.698 - 2.200 |
R-factor | 0.1899 |
Rwork | 0.188 |
R-free | 0.22790 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2o5f |
RMSD bond length | 0.002 |
RMSD bond angle | 0.665 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER (2.5.7) |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.260 |
High resolution limit [Å] | 2.200 | 9.840 | 2.200 |
Rmerge | 0.138 | 0.032 | 0.549 |
Rmeas | 0.165 | 0.039 | 0.657 |
Total number of observations | 85516 | ||
Number of reflections | 25825 | 335 | 1871 |
<I/σ(I)> | 8.69 | 26.37 | 2.54 |
Completeness [%] | 98.9 | 90.5 | 99.6 |
Redundancy | 3.3 | 3.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 290 | BuceA.17924.a.ER1.PD00352 at 10.1 mg/ml incubated with 3 mM MgCl2, pantothenate, AMPPNP, then mixed 1:1 with MCSG2(a11): 20% PEG-3350, 0.2 M Lithium Chloride, cryoprotected with 20% ethylene glycol |