7QGO
Human CD73 (ecto 5'-nucleotidase) in complex with MRS4602 (a 3-methyl-CMPCP derivative, compound 21 in paper) in the closed state (crystal form III)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.2 |
| Synchrotron site | BESSY |
| Beamline | 14.2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-10-12 |
| Detector | DECTRIS PILATUS3 2M |
| Wavelength(s) | 0.9184 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 55.037, 96.833, 232.685 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 27.840 - 2.206 |
| R-factor | 0.2416 |
| Rwork | 0.239 |
| R-free | 0.29210 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | 4h2i |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.050 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | BUSTER |
| Refinement software | BUSTER (2.10.4 (20-OCT-2021)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.420 | 48.420 | 2.270 |
| High resolution limit [Å] | 2.206 | 9.090 | 2.210 |
| Rmerge | 0.153 | 0.036 | 5.475 |
| Rmeas | 0.161 | 0.038 | 5.792 |
| Rpim | 0.050 | 0.012 | 1.858 |
| Total number of observations | 4673 | 24120 | |
| Number of reflections | 31828 | 525 | 2633 |
| <I/σ(I)> | 10 | 42.5 | 0.5 |
| Completeness [%] | 99.7 | 99.2 | 97.3 |
| Redundancy | 10.1 | 8.9 | 9.2 |
| CC(1/2) | 0.999 | 0.999 | 0.250 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.7 | 291 | 10 mM MRS4602, 10 microM ZnCl2, 10 % PEG 4.000 0.1 M BisTris pH 5.7, 20 % PEG200 |
