6XUG
Human Ecto-5'-nucleotidase (CD73) in complex with A2410 (compound 53 in publication) in the closed form in crystal form IV
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 | 2018-01-24 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.91840 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 93.750, 230.010, 54.270 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 72.670 - 2.090 |
R-factor | 0.19 |
Rwork | 0.188 |
R-free | 0.23700 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4h2i |
RMSD bond length | 0.010 |
RMSD bond angle | 1.160 |
Data reduction software | DIALS |
Data scaling software | xia2 |
Phasing software | autoBUSTER |
Refinement software | BUSTER (2.10.3) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 86.810 | 86.890 | 2.120 |
High resolution limit [Å] | 2.090 | 5.670 | 2.090 |
Rmeas | 0.281 | 0.100 | 0.946 |
Rpim | 0.091 | 0.034 | 0.335 |
Total number of observations | 643925 | 32183 | 24661 |
Number of reflections | 70479 | 3836 | 3342 |
<I/σ(I)> | 5.3 | 11.6 | 1.8 |
Completeness [%] | 99.7 | 100 | 97 |
Redundancy | 9.1 | 8.4 | 7.4 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | Reservoir: 9 % PEG 6000, 0.1 M MES pH 5.8. Drop: 1 micro-L crystallization buffer +1 micro-L of 3 mg/mL CD73 in 10 mM Tris pH 8.0, 10 micro-M ZnCl2; 200 micro-M NaH2PO4, 3 % DMSO, compound: saturated solution. Cryo: 20% PEG200 in crystallization drop |