6S5E
Non-square conformation of KtrA A80P mutant ring with bound ATP
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site | SOLEIL |
Beamline | PROXIMA 1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2014-12-06 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.978570 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 85.695, 133.873, 205.070 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.877 - 3.893 |
R-factor | 0.2661 |
Rwork | 0.260 |
R-free | 0.31720 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4j90 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.883 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 49.630 | 4.200 |
High resolution limit [Å] | 3.890 | 3.890 |
Rmerge | 0.081 | 1.339 |
Rmeas | 0.088 | |
Rpim | 0.034 | 0.561 |
Number of reflections | 22230 | 4413 |
<I/σ(I)> | 10.3 | 1.3 |
Completeness [%] | 99.5 | 98 |
Redundancy | 6.6 | 6.6 |
CC(1/2) | 0.999 | 0.830 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION | 293.15 | 100mM HEPES-NaOH pH 7.5, 1% PEG 6000, 2% 2-Methyl-2,4-pentanediol (MPD) |