6AGT
Crystal structure of PfKRS complexed with chromone inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE BM14 |
Synchrotron site | ESRF |
Beamline | BM14 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-11-07 |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 0.97373 |
Spacegroup name | P 1 |
Unit cell lengths | 72.761, 104.336, 100.594 |
Unit cell angles | 89.88, 69.57, 61.10 |
Refinement procedure
Resolution | 31.902 - 1.953 |
R-factor | 0.2048 |
Rwork | 0.203 |
R-free | 0.24320 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4pg3 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.157 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.4_1496) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 1.980 |
High resolution limit [Å] | 1.950 | 5.290 | 1.950 |
Rmerge | 0.074 | 0.039 | 0.603 |
Rmeas | 0.085 | 0.045 | 0.685 |
Rpim | 0.041 | 0.022 | 0.323 |
Number of reflections | 166896 | 7817 | 8383 |
<I/σ(I)> | 11.4 | ||
Completeness [%] | 96.9 | 90.7 | 96.8 |
Redundancy | 4.3 | 4.1 | 4.4 |
CC(1/2) | 0.998 | 0.922 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293 | 0.1M Bis-Tris pH 6.5, 2%(v/v) Tascimate pH 6.0, 20%(w/v) PEG3350 |