7CC9
Sulfur binding domain of SprMcrA complexed with phosphorothioated DNA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL19U1 |
| Synchrotron site | SSRF |
| Beamline | BL19U1 |
| Temperature [K] | 80 |
| Detector technology | PIXEL |
| Collection date | 2017-06-01 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 154.496, 154.496, 156.802 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.684 - 2.063 |
| R-factor | 0.2119 |
| Rwork | 0.211 |
| R-free | 0.23100 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5zmo |
| RMSD bond length | 0.003 |
| RMSD bond angle | 0.689 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | PHENIX |
| Refinement software | PHENIX (1.12_2829) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.130 |
| High resolution limit [Å] | 2.060 | 4.440 | 2.060 |
| Rmerge | 0.142 | 0.130 | 2.477 |
| Rmeas | 0.144 | 0.132 | 2.520 |
| Rpim | 0.024 | 0.023 | 0.463 |
| Total number of observations | 2611102 | ||
| Number of reflections | 68202 | 7258 | 6703 |
| <I/σ(I)> | 6.5 | ||
| Completeness [%] | 100.0 | 100 | 100 |
| Redundancy | 38.3 | 37.8 | 29.8 |
| CC(1/2) | 0.927 | 0.512 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 289.15 | magnesium actate tetrahydrate, sodium cacodylate trihydrate, lithium sulfate monohydrate |
