7D4V
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase Y91F/C120S variant
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 | 2018-06-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 47.848, 52.056, 62.336 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.956 - 1.780 |
| Rwork | 0.206 |
| R-free | 0.24520 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wrj |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.748 |
| Data reduction software | XDS (Mar 15,2019) |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | MOLREP (11.7.02) |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.850 | 47.850 | 1.820 |
| High resolution limit [Å] | 1.780 | 9.080 | 1.780 |
| Rmerge | 0.031 | 0.023 | 0.160 |
| Rmeas | 0.034 | 0.025 | 0.174 |
| Rpim | 0.013 | 0.010 | 0.067 |
| Total number of observations | 98283 | 763 | 5625 |
| Number of reflections | 15471 | 150 | 867 |
| <I/σ(I)> | 33.3 | 52.4 | 9.5 |
| Completeness [%] | 99.9 | 99.3 | 100 |
| Redundancy | 6.4 | 5.1 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 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 |
