5M3E
Macrodomain of Thermus aquaticus DarG in complex with ADP-ribose
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2014-08-07 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97625 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 37.410, 60.392, 76.706 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.450 - 2.500 |
| R-factor | 0.19695 |
| Rwork | 0.195 |
| R-free | 0.24375 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dx6 |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.603 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0103) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.390 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.044 | 0.153 |
| Number of reflections | 6306 | |
| <I/σ(I)> | 25 | 7 |
| Completeness [%] | 98.2 | 85.8 |
| Redundancy | 6.7 | 5 |
| CC(1/2) | 0.992 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 294 | 200 mM sodium bromide and 20% (w/v) PEG 3350 |
