6S5C
Square conformation of KtrA WT ring with bound ATP and calcium
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 | 2016-02-13 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.978570 |
| Spacegroup name | I 4 |
| Unit cell lengths | 122.693, 122.693, 84.012 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 37.808 - 3.000 |
| R-factor | 0.2108 |
| Rwork | 0.207 |
| R-free | 0.25880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6s2j |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.697 |
| 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] | 45.940 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.043 | 1.418 |
| Rmeas | 0.046 | |
| Rpim | 0.021 | 0.475 |
| Number of reflections | 12614 | 1996 |
| <I/σ(I)> | 24.5 | 1.6 |
| Completeness [%] | 99.8 | 98.9 |
| Redundancy | 9.8 | 9.8 |
| CC(1/2) | 0.999 | 0.658 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 100mM HEPES-NaOH pH 8.0, 5% PEG 6000, 2.5% 2-Methyl-2,4-pentanediol (MPD) |
