5QHF
PanDDA analysis group deposition of models with modelled events (e.g. bound ligands) -- Crystal Structure of NUDT7 in complex with NUOOA000301a
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 | 124.659, 124.659, 41.113 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 107.960 - 1.670 |
| R-factor | 0.1953 |
| Rwork | 0.194 |
| R-free | 0.21250 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 5t3p |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.744 |
| 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] | 28.960 | 28.960 | 1.710 |
| High resolution limit [Å] | 1.670 | 7.460 | 1.670 |
| Rmerge | 0.071 | 0.066 | 0.703 |
| Rmeas | 0.075 | 0.070 | 0.750 |
| Rpim | 0.024 | 0.023 | 0.260 |
| Total number of observations | 422912 | 4956 | 25478 |
| Number of reflections | 42833 | ||
| <I/σ(I)> | 18.6 | 36.2 | 2.7 |
| Completeness [%] | 99.9 | 98.3 | 98.7 |
| Redundancy | 9.9 | 9.4 | 8.2 |
| CC(1/2) | 0.997 | 0.994 | 0.885 |
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 |
