5QGQ
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with OX-65
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 | 2017-05-11 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.92819 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 126.381, 126.381, 41.683 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 109.450 - 1.950 |
| R-factor | 0.2031 |
| Rwork | 0.202 |
| R-free | 0.22690 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.854 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.31) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 29.360 | 29.360 | 2.000 |
| High resolution limit [Å] | 1.950 | 8.720 | 1.950 |
| Rmerge | 0.064 | 0.022 | 0.699 |
| Rmeas | 0.068 | 0.024 | 0.740 |
| Rpim | 0.022 | 0.008 | 0.238 |
| Total number of observations | 276184 | 3328 | 18891 |
| Number of reflections | 28039 | ||
| <I/σ(I)> | 23.8 | 75.7 | 3 |
| Completeness [%] | 99.7 | 97.4 | 96.6 |
| Redundancy | 9.8 | 9.7 | 9.4 |
| CC(1/2) | 0.999 | 0.999 | 0.861 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 293 | 0.1M bis-tris pH 5.5 -- 0.1M ammonium acetate -- 5%(w/v) PEG10K |
