7PBA
Crystal structure of CD73 in complex with IMP 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 | PIXEL |
Collection date | 2016-06-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 67.711, 131.852, 66.634 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.720 - 1.420 |
R-factor | 0.1296 |
Rwork | 0.128 |
R-free | 0.16820 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4h2g |
RMSD bond length | 0.014 |
RMSD bond angle | 1.842 |
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] | 47.490 | 47.490 | 1.450 |
High resolution limit [Å] | 1.420 | 7.800 | 1.420 |
Rmerge | 0.079 | 0.027 | 0.828 |
Rmeas | 0.086 | 0.029 | 0.964 |
Rpim | 0.034 | 0.012 | 0.477 |
Total number of observations | 699436 | 4762 | 17631 |
Number of reflections | 111168 | 794 | 4845 |
<I/σ(I)> | 15.9 | 53.5 | 1.6 |
Completeness [%] | 99.3 | 99.4 | 88.6 |
Redundancy | 6.3 | 6 | 3.6 |
CC(1/2) | 0.999 | 0.999 | 0.567 |
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 25 mM IMP. Crystals were then transferred to cryo solution containing an additional 20 % glycerol, soaked for ~2-5 min, and flash frozen in liquid nitrogen. |