7E1P
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase C120S variant in complex with O6-methyldeoxyguanosine
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-05-19 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.330, 52.687, 61.654 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 30.859 - 1.630 |
| Rwork | 0.183 |
| R-free | 0.22270 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wrj |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.898 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.330 | 48.330 | 1.660 |
| High resolution limit [Å] | 1.630 | 8.930 | 1.630 |
| Rmerge | 0.025 | 0.013 | 0.173 |
| Rmeas | 0.027 | 0.014 | 0.188 |
| Rpim | 0.011 | 0.006 | 0.072 |
| Total number of observations | 129783 | 844 | 6645 |
| Number of reflections | 20281 | 154 | 1003 |
| <I/σ(I)> | 40 | 88.6 | 9.7 |
| Completeness [%] | 100.0 | 98.2 | 100 |
| Redundancy | 6.4 | 5.5 | 6.6 |
| CC(1/2) | 1.000 | 1.000 | 0.986 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 0.2 M Ammonium sulfate, 0.1 M Tris pH 8.5, 25% w/v Polyethylene glycol 3,350 |
