TABLE 1.
Summary of crystallographic analysis
| mADPr | Apo | |
|---|---|---|
| Space group | C2 | C2 |
| Lattice constants | ||
| a (Å) | 161.5 | 163.0 |
| b (Å) | 51.7 | 52.0 |
| c (Å) | 82.4 | 82.5 |
| β (degrees) | 105.8 | 105.7 |
| 1 | 2 | ||
|---|---|---|---|
| Data collection | |||
| X-ray source | Diamond I02 | Diamond I02 | Diamond I04 |
| Wavelength (Å) | 1.2832 | 0.9795 | 0.9763 |
| Resolution range (Å)a | 65.05–2.49 (2.62–2.49) | 49.22–1.89 (1.99–1.89) | 49.51–1.98 (2.09–1.98) |
| Unique reflections | 23,184 (3333) | 52,431 (7631) | 46,604 (6829) |
| Completeness (%) | 99.5 (99.3) | 99.5 (99.9) | 99.5 (99.8) |
| Multiplicity | 7.1 (7.1) | 3.3 (3.3) | 3.5 (3.5) |
| Rmerge (%) | 7.1 (24.0) | 8.8 (44.8) | 10.2 (46.1) |
| Mn I/σ(I) | 17.6 (6.7) | 8.7 (2.5) | 9.1 (2.6) |
| Refinement | |||
| Resolution range (Å) | 32.5–1.89 | 39.7–1.98 | |
| No. of amino acids | 425 | 424 | |
| No. of waters | 710 | 591 | |
| R factor (%) | 16.8 | 16.1 | |
| Rfreeb (%) | 19.4 | 20.2 | |
| Bond deviation (Å) | 0.003 | 0.007 | |
| Angle deviation (degrees) | 0.845 | 1.028 | |
| Molprobity output scores | |||
| All-atom Clashscore | 5.95 | 3.62 | |
| Rotamer outliers (%) | 2.93 | 2.93 | |
| Ramachandran outliers (%) | 0.00 | 0.00 | |
| Ramachandran favored (%) | 98.8 | 98.6 | |
| Molprobity score | 1.68 | 1.51 |
| AMP | AMP2 | |
|---|---|---|
| Space group | C2 | C2 |
| Lattice constants | ||
| a (Å) | 162.8 | 163.1 |
| b (Å) | 51.6 | 52.1 |
| c (Å) | 82.5 | 83.6 |
| β (degrees) | 105.9 | 105.3 |
| Data collection | ||
| X-ray source | Diamond I03 | Diamond I03 |
| Wavelength (Å) | 0.9763 | 0.9763 |
| Resolution range (Å)a | 65.41–2.37 (2.50–2.37) | 65.63–2.60 (2.74–2.60) |
| Unique reflections | 26,821 (3880) | 21,061 (3068) |
| Completeness (%) | 99.6 (99.5) | 99.5 (99.8) |
| Multiplicity | 3.5 (3.5) | 3.4 (3.5) |
| Rmerge (%) | 12.4 (40.9) | 9.3 (43.1) |
| Mn I/σ(I) | 8.2 (3.1) | 8.6 (2.6) |
| Refinement | ||
| Resolution range (Å) | 39.69–2.37 | 36.26–2.60 |
| No. of amino acids | 427 | 427 |
| No. of waters | 213 | 95 |
| R factor (%) | 17.9 | 19.5 |
| Rfreeb (%) | 23.1 | 24.6 |
| Bond deviation (Å) | 0.008 | 0.009 |
| Angle deviation (degrees) | 1.043 | 1.140 |
| Molprobity output scores | ||
| All-atom Clashscore | 1.46 | 2.33 |
| Rotamer outliers (%) | 3.70 | 3.49 |
| Ramachandran outliers (%) | 0.00 | 0.00 |
| Ramachandran favored (%) | 98.3 | 96.7 |
| Molprobity score | 1.34 | 1.64 |
a Values in parentheses are for the highest resolution shell.
b Free R factor was computed using 8% of the data assigned randomly.