7DQQ
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase Y91F/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 | 2018-06-03 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.473, 53.166, 62.085 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.236 - 2.600 |
| Rwork | 0.191 |
| R-free | 0.28410 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wrj |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.571 |
| 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] | 48.470 | 48.470 | 2.720 |
| High resolution limit [Å] | 2.600 | 9.010 | 2.600 |
| Rmerge | 0.040 | 0.019 | 0.139 |
| Rmeas | 0.044 | 0.021 | 0.151 |
| Rpim | 0.017 | 0.009 | 0.059 |
| Total number of observations | 33206 | 808 | 4225 |
| Number of reflections | 5304 | 155 | 642 |
| <I/σ(I)> | 32.3 | 53.9 | 12.9 |
| Completeness [%] | 100.0 | 99.3 | 100 |
| Redundancy | 6.3 | 5.2 | 6.6 |
| CC(1/2) | 0.999 | 1.000 | 0.990 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 293 | 5% v/v TacsimateTM pH 7.0, 0.1 M HEPES pH 7.0, 10% w/v Polyethylene glycol monomethyl ether 5,000 |
