5QHH
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NU000443a
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 | 2018-01-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97622 |
| Spacegroup name | P 3 2 1 |
| Unit cell lengths | 124.400, 124.400, 41.100 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 107.970 - 1.520 |
| R-factor | 0.1911 |
| Rwork | 0.190 |
| R-free | 0.20520 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.707 |
| 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] | 35.910 | 35.910 | 1.560 |
| High resolution limit [Å] | 1.520 | 6.800 | 1.520 |
| Rmerge | 0.063 | 0.049 | 1.859 |
| Rmeas | 0.067 | 0.052 | 1.958 |
| Rpim | 0.021 | 0.017 | 0.610 |
| Total number of observations | 565612 | 6394 | 41633 |
| Number of reflections | 56252 | ||
| <I/σ(I)> | 16 | 49.5 | 1.2 |
| Completeness [%] | 100.0 | 99.2 | 100 |
| Redundancy | 10.1 | 9.4 | 10.1 |
| CC(1/2) | 0.999 | 0.999 | 0.574 |
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 |
