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 |