6TWF
Human CD73 (ecto 5'-nucleotidase) in complex with PSB12604 (an AOPCP derivative, compound 21 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 | 54.453, 97.217, 234.369 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.600 - 2.500 |
| R-factor | 0.221 |
| Rwork | 0.220 |
| R-free | 0.26180 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4h2i |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.240 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.2.8) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.1) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.600 | 47.600 | 2.600 |
| High resolution limit [Å] | 2.500 | 9.010 | 2.500 |
| Rmerge | 0.201 | 0.032 | 3.130 |
| Rmeas | 0.223 | 0.036 | 3.465 |
| Rpim | 0.094 | 0.016 | 1.461 |
| Total number of observations | 118507 | 2298 | 12861 |
| Number of reflections | 21964 | 513 | 2435 |
| <I/σ(I)> | 7 | 38.9 | 0.7 |
| Completeness [%] | 99.6 | 97.4 | 99.8 |
| Redundancy | 5.4 | 4.5 | 5.3 |
| CC(1/2) | 0.997 | 0.999 | 0.246 |
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 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: 25% PEG200, 0.1 M Na-MES pH 5.5 |
