5QGK
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with FMOPL000679a
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 | 126.780, 126.780, 41.710 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 109.790 - 1.810 |
| R-factor | 0.2273 |
| Rwork | 0.226 |
| R-free | 0.25550 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.778 |
| 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] | 54.900 | 54.900 | 1.860 |
| High resolution limit [Å] | 1.810 | 8.100 | 1.810 |
| Rmerge | 0.093 | 0.022 | 1.790 |
| Rmeas | 0.099 | 0.023 | 1.886 |
| Rpim | 0.033 | 0.007 | 0.589 |
| Total number of observations | 320881 | 4245 | 26107 |
| Number of reflections | 34354 | ||
| <I/σ(I)> | 17.3 | 70 | 1.2 |
| Completeness [%] | 97.4 | 99.3 | 100 |
| Redundancy | 9.3 | 9.7 | 10.2 |
| CC(1/2) | 0.999 | 1.000 | 0.569 |
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 |
