7PA4
Crystal structure of CD73 in complex with CMP 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 | 2016-06-23 |
Detector | RAYONIX MX-225 |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 67.569, 131.676, 66.493 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.440 - 1.450 |
R-factor | 0.1207 |
Rwork | 0.118 |
R-free | 0.16090 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4h2g |
RMSD bond length | 0.015 |
RMSD bond angle | 1.914 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.4) |
Phasing software | REFMAC |
Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 47.440 | 47.390 | 1.480 |
High resolution limit [Å] | 1.450 | 7.950 | 1.450 |
Rmerge | 0.071 | 0.032 | 0.629 |
Rmeas | 0.078 | 0.035 | 0.771 |
Rpim | 0.031 | 0.015 | 0.428 |
Total number of observations | 4178 | 10006 | |
Number of reflections | 99435 | 751 | 3323 |
<I/σ(I)> | 16.9 | 48.2 | 1.9 |
Completeness [%] | 94.3 | 99.2 | 64.7 |
Redundancy | 5.9 | 5.6 | 3 |
CC(1/2) | 0.999 | 0.999 | 0.600 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 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 100 mM CMP. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen. |