6TWA
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12646 (an AOPCP derivative, compound 20 in publication) in the closed state
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 | 2014-11-28 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 53.938, 95.641, 233.642 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 46.980 - 2.000 |
| R-factor | 0.19 |
| Rwork | 0.188 |
| R-free | 0.23000 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.100 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.3) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.820 | 47.820 | 2.050 |
| High resolution limit [Å] | 2.000 | 8.940 | 2.000 |
| Rmerge | 0.142 | 0.023 | 4.046 |
| Rmeas | 0.161 | 0.027 | 4.633 |
| Rpim | 0.074 | 0.013 | 2.211 |
| Total number of observations | 181054 | 1964 | 12504 |
| Number of reflections | 41158 | 510 | 2987 |
| <I/σ(I)> | 8 | 51.2 | 0.4 |
| Completeness [%] | 99.6 | 97.9 | 99.9 |
| Redundancy | 4.4 | 3.9 | 4.2 |
| CC(1/2) | 0.998 | 0.999 | 0.127 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 291 | Reservoir: 5-8 % (w/v) polyethylene glycol 6000, 0.1 M NaMES pH 5.5-6.0 Drop: 1 microL reservoir + 1 microL of 3 mg/mL protein in 10 mM Tris pH 8.0, 100 microM ZnCl2 and 1 mM of compound. Cryo: 25% PEG200, 0.1 M Na-MES pH 5.5 |
