7CSM
Crystal structure of Sulfurisphaera tokodaii O6-methylguanine methyltransferase 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 | 2019-06-29 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 1.00 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 48.213, 52.868, 62.088 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.109 - 1.250 |
| Rwork | 0.169 |
| R-free | 0.19240 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1wrj |
| RMSD bond length | 0.018 |
| RMSD bond angle | 2.095 |
| 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] | 48.210 | 48.210 | 1.270 |
| High resolution limit [Å] | 1.250 | 6.850 | 1.250 |
| Rmerge | 0.038 | 0.032 | 0.180 |
| Rmeas | 0.042 | 0.035 | 0.195 |
| Rpim | 0.016 | 0.014 | 0.075 |
| Total number of observations | 285375 | 1912 | 13707 |
| Number of reflections | 44164 | 328 | 2124 |
| <I/σ(I)> | 27 | 48.3 | 9.3 |
| Completeness [%] | 99.1 | 99.3 | 97.9 |
| Redundancy | 6.5 | 5.8 | 6.5 |
| CC(1/2) | 0.999 | 0.999 | 0.984 |
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 |
