5QKB
Ground-state model of NUDT5 and corresponding apo datasets for PanDDA analysis
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 | 2018-07-29 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 1 |
| Unit cell lengths | 49.074, 59.679, 80.321 |
| Unit cell angles | 79.44, 81.82, 75.93 |
Refinement procedure
| Resolution | 78.540 - 1.580 |
| R-factor | 0.221 |
| Rwork | 0.219 |
| R-free | 0.25000 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 6gru |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.997 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0189) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.320 | 47.320 | 1.620 |
| High resolution limit [Å] | 1.580 | 7.070 | 1.580 |
| Rmerge | 0.032 | 0.025 | 0.338 |
| Rmeas | 0.045 | 0.035 | 0.478 |
| Rpim | 0.032 | 0.025 | 0.338 |
| Total number of observations | 193270 | 2330 | 11879 |
| Number of reflections | 113271 | ||
| <I/σ(I)> | 9.8 | 27 | 1.1 |
| Completeness [%] | 95.6 | 97.4 | 93.1 |
| Redundancy | 1.7 | 1.8 | 1.5 |
| CC(1/2) | 0.997 | 0.996 | 0.813 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 293.15 | 33 % PEG4k, 0.2 MgCl2 and 0.1 M Tris |
