Table 1.
Statistics on diffraction data and structure refinement
| Data | 10A native | 10A-AMP | 10A-GMP | D674A | D674A-cAMP | D674A-cGMP | D564N | D564N-cAMP |
|---|---|---|---|---|---|---|---|---|
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 | P212121 |
| a, Å | 51.1, | 51.4 | 49.8 | 51.4 | 49.3 | 48.7 | 51.4 | 49.4 |
| b, Å | 82.0 | 82.0 | 81.9 | 82.0 | 82.3 | 82.0 | 82.2 | 82.3 |
| c, Å | 155.4 | 155.5 | 156.7 | 155.4 | 153.2 | 154.0 | 155.2 | 155.9 |
| Resolution, Å | 1.56 | 1.56 | 1.90 | 1.45 | 1.45 | 1.52 | 1.56 | 1.90 |
| Reflections | 85,847 | 87,893 | 48,795 | 110,590 | 101,420 | 95,665 | 91,666 | 47,078 |
| Redundant | 12.0 | 10.2 | 6.7 | 10.1 | 5.8 | 9.6 | 7.4 | 10.0 |
| Complete, % | 91.6 (58.5)* | 93.3 (62.1) | 94.8 (67.4) | 94.4 (71.6) | 90.9 (50.0) | 99.9 (99.1) | 97.0 (77.5) | 92.3 (64.2) |
| Average I/σ | 9.7 (2.2) | 8.2 (2.0) | 7.9 (2.0) | 8.9 (2.1) | 11.1 (2.2) | 10.0 (2.5) | 12.7 (3.3) | 7.7 (2.1) |
| Rmerge | 0.067 (0.47) | 0.094 (0.44) | 0.071 (0.33) | 0.077 (0.39) | 0.073 (0.37) | 0.082 (0.45) | 0.064 (0.28) | 0.078 (0.32) |
| Structure refinement | ||||||||
| Rfactor | 0.197 | 0.200 | 0.213 | 0.209 | 0.218 | 0.204 | 0.209 | 0.217 |
| Rfree | 0.223 (10)† | 0.222 (10) | 0.249 (10) | 0.228 (10) | 0.236 (10) | 0.222 (10) | 0.228 (10) | 0.253 (10) |
| Reflections | 81,787 | 83,987 | 47,053 | 101,832 | 96,206 | 92,068 | 89,422 | 45,261 |
| rmsd for | ||||||||
| Bond, Å | 0.0075 | 0.0064 | 0.0054 | 0.0066 | 0.0045 | 0.0063 | 0.0045 | 0.0058 |
| Angle | 1.3° | 1.2° | 1.2° | 1.3° | 1.3° | 1.3° | 1.1° | 1.2° |
| Average Bfactor, Å2 | ||||||||
| Protein | 22.9 (5,266)‡ | 19.5 (5,285) | 27.1 (5,148) | 20.6 (5,306) | 19.6 (5,176) | 19.7 (5,190) | 19.9 (5,292) | 26.9 (5,182) |
| Ligand | 20.1 (23) | 29.2 (24) | 16.0 (22) | 22.2 (69) | 42.6 (22) | |||
| Waters | 29.6 (425)‡ | 26.2 (399) | 30.2 (322) | 27.3 (425) | 24.9 (437) | 25.0 (366) | 27.9 (458) | 29.9 (320) |
| Zn | 21.3 (2)‡ | 22.8 (2) | 25.8 (2) | 26.8 (2) | 34.0 (2) | |||
| Mg | 15.5 (2)‡ | 13.8 (2) | 24.9 (2) | 15.3 (2) | 16.0 (2) | 15.1 (2) | 19.7 (2) | 31.2 (2) |
*The numbers in parentheses are for the highest resolution shell.
†The percentage of reflections is omitted for calculation of Rfree.
‡The no. of atoms in the crystallographic asymmetric unit.