5QHE
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with RK4-350
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 | 2017-10-25 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 125.220, 125.220, 41.270 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 108.440 - 1.740 |
| R-factor | 0.1992 |
| Rwork | 0.198 |
| R-free | 0.21890 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.812 |
| 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] | 108.440 | 108.440 | 1.790 |
| High resolution limit [Å] | 1.740 | 7.780 | 1.740 |
| Rmerge | 0.090 | 0.071 | 1.481 |
| Rmeas | 0.095 | 0.076 | 1.571 |
| Rpim | 0.030 | 0.025 | 0.521 |
| Total number of observations | 384426 | 4431 | 25533 |
| Number of reflections | 38283 | ||
| <I/σ(I)> | 13.6 | 31.8 | 1.4 |
| Completeness [%] | 99.9 | 99.4 | 100 |
| Redundancy | 10 | 9.3 | 9 |
| CC(1/2) | 0.997 | 0.994 | 0.711 |
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 |
