TABLE 2.
Crystallographic data collection and refinement statistics
| N78S | N78D | N78K | APADP+ | ThioNADP+ | |
|---|---|---|---|---|---|
| PDB code | 2xlp | 2xlr | 2xls | 2xlt | 2xlu |
| Unit cell (Å; space group P61) | a = b = 219.7 c = 131.4 | a = b = 214.1 c = 152.8 | a = b = 219.8 c = 131.2 | a = b = 219.7 c = 130.6 | a = b = 220.7 c = 130.5 |
| Resolution (Å) | 2.8 | 2.5 | 3.0 | 2.2 | 2.6 |
| Rsyma,b (%) | 11.5 (48.1) | 10.2 (49.9) | 14.2 (49.9) | 10.0 (33.5) | 12.5 (40.9) |
| Completenessb (%) | 99.9 (100) | 100 (100) | 100 (100) | 99.9 (100) | 99.9 (100) |
| Unique reflections | 88,448 | 129,218 | 72,308 | 180,729 | 110,842 |
| Redundancyb | 5.0 (5.0) | 3.7 (3.8) | 3.7 (3.7) | 4.3 (4.3) | 5.0 (4.9) |
| I/σb | 10.5 (3.2) | 8.9 (2.9) | 9.0 (3.6) | 11.3 (4.0) | 9.7 (3.7) |
| N° of atoms | 15,209 | 15,348 | 15,065 | 16,288 | 15,494 |
| Average B value (Å2) | 40.4 | 41.8 | 31.9 | 24.6 | 28.5 |
| Rcrystc (%) | 19.3 | 21.4 | 18.4 | 17.4 | 21.0 |
| Rfreec (%) | 21.4 | 24.4 | 21.1 | 20.2 | 25.2 |
| Rms bond length (Å) | 0.016 | 0.024 | 0.022 | 0.014 | 0.020 |
| Rms bond angles (°) | 1.7 | 1.9 | 1.9 | 1.6 | 2.0 |
a Rsym = Σ|Ii − <I>|/ΣIi, where Ii is the intensity of ith observation and <I> is the mean intensity of the reflection.
b Values in parentheses are for reflections in the highest resolution shell.
c Rcryst = Σ|Fobs − Fcalc|/ΣFobs where Fobs and Fcalc are the observed and calculated structure factor amplitudes, respectively. Rcryst and Rfree were calculated using the working and test set, respectively.