7SQL
Crystal structure of human uridine-cytidine kinase 2 complexed with a weak small molecule inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL12-2 |
| Synchrotron site | SSRL |
| Beamline | BL12-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-11-12 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.9795 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 84.087, 93.893, 157.497 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.700 - 2.400 |
| R-factor | 0.2025 |
| Rwork | 0.200 |
| R-free | 0.25660 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1ufq |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.503 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.3) |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 39.700 | 39.670 | 2.480 |
| High resolution limit [Å] | 2.400 | 9.600 | 2.400 |
| Rmerge | 0.233 | 0.049 | 3.004 |
| Rmeas | 0.245 | 0.051 | 3.163 |
| Rpim | 0.073 | 0.015 | 0.972 |
| Total number of observations | 9930 | 50466 | |
| Number of reflections | 49319 | 870 | 4499 |
| <I/σ(I)> | 11.4 | 37 | 1.7 |
| Completeness [%] | 99.6 | 98.6 | 99.3 |
| Redundancy | 11.9 | 11.4 | 11.2 |
| CC(1/2) | 0.995 | 0.999 | 0.457 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 293 | 4% glycerol, 100 mM HEPES pH 6.9, 8% PEG 3350, and 30% PEG 400 |
