7PB5
Crystal structure of CD73 in complex with UMP in the open form
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-10-04 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.9184 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 67.227, 131.648, 66.173 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.200 - 1.280 |
| R-factor | 0.1278 |
| Rwork | 0.126 |
| R-free | 0.15780 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4h2g |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.950 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.7) |
| Phasing software | REFMAC |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.200 | 47.160 | 1.300 |
| High resolution limit [Å] | 1.280 | 7.020 | 1.280 |
| Rmerge | 0.080 | 0.046 | 0.652 |
| Rmeas | 0.092 | 0.054 | 0.791 |
| Rpim | 0.045 | 0.027 | 0.438 |
| Total number of observations | 3647 | 17690 | |
| Number of reflections | 148582 | 1008 | 6257 |
| <I/σ(I)> | 10.3 | 25.6 | 1.6 |
| Completeness [%] | 98.6 | 96.9 | 84.8 |
| Redundancy | 4 | 3.6 | 2.8 |
| CC(1/2) | 0.997 | 0.995 | 0.591 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 292 | 7 mg/mL protein concentration, 100 mM Tris pH 7.8, 10 % PEG6000, equal amounts of protein and reservoir. Following crystal formation (1-2 days), the crystals were transferred to soaking solution containing reservoir solution and 10 mM UMP. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen. |
