6TW0
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12690 (an AOPCP derivative, compound 10 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 | 2015-06-18 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91841 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 54.451, 98.343, 233.750 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 48.120 - 2.500 |
| R-factor | 0.2369 |
| Rwork | 0.236 |
| R-free | 0.26560 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4h2i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | BUSTER (2.10.1) |
| Refinement software | BUSTER (2.10.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.120 | 48.120 | 2.600 |
| High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
| Rmerge | 0.349 | 0.048 | 5.007 |
| Rmeas | 0.375 | 0.053 | 5.402 |
| Rpim | 0.137 | 0.021 | 2.007 |
| Total number of observations | 161402 | 3255 | 17554 |
| Number of reflections | 22226 | 545 | 2464 |
| <I/σ(I)> | 5.2 | 27.7 | 0.4 |
| Completeness [%] | 99.7 | 99 | 99.6 |
| Redundancy | 7.3 | 6 | 7.1 |
| CC(1/2) | 0.992 | 0.998 | 0.179 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | Reservoir: 5 % (w/v) polyethylene glycol 6000, 0.1 M NaMES pH 5.5. Drop: 1 microL crystallization buffer + 1 microL of 3 mg/mL protein in 10 mM Tris pH 8.0, 100 microM ZnCl2 and 1 mM of compound. Cryo buffer: 25% PEG200, 0.1 M NaMES pH 5.5 |
