5QH8
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with PCM-0102558
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 | 2017-09-07 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 124.882, 124.882, 41.275 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 108.150 - 1.750 |
| R-factor | 0.2049 |
| Rwork | 0.204 |
| R-free | 0.22590 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.639 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.32) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.280 | 41.280 | 1.840 |
| High resolution limit [Å] | 1.750 | 5.530 | 1.750 |
| Rmerge | 0.093 | 0.088 | 0.699 |
| Rmeas | 0.098 | 0.093 | 0.748 |
| Rpim | 0.031 | 0.030 | 0.265 |
| Total number of observations | 333318 | 11869 | 42796 |
| Number of reflections | 37587 | ||
| <I/σ(I)> | 18.7 | 36.9 | 2.8 |
| Completeness [%] | 100.0 | 99.8 | 100 |
| Redundancy | 8.9 | 9.3 | 7.9 |
| CC(1/2) | 0.998 | 0.992 | 0.921 |
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 |
