Table 1.
Crystallographic data and refinement statistics
| Data collectiona | |
| PARP-1 CAT∆HD with BAD | |
| Space group | P1 |
| Unit cell dimensions | a = 44.5 Å b = 75.4 Å, c = 85.6 Å α = 98.7°, β = 104.9°, γ = 106.7° |
| Four molecules/asymmetric unit | |
| Wavelength (Å) | 1.01 |
| Resolution range (Å) | 50.0–2.3 (2.39–2.30) |
| Completeness (%) | 97.8 (97.3) |
| Average redundancy | 4.8 (4.9) |
| Mean (I/σI)b | 13.2 (1.6) |
| Rmerge (%)b | 5.7 (111.7) |
| Rpim (%)b | 2.9 (56.5) |
| Mean I CC(1/2)b | 0.999 (0.707) |
| Model refinementa | |
| Resolution range (Å) | 20.0–2.3 (2.36–2.3) |
| Number of reflections | 41,185 (3037) |
| Rcrystc | 0.199 (0.325) |
| Rfreec | 0.222 (0.313) |
| Number of atoms/average B-factor (Å2) | 7774/76.4 |
| Protein | 7499/76.8 |
| Solvent | 72/62.5 |
| BAD | 203/69.1 |
| Phi/Psi, preferred (%)/outliers (#)d | 97.6/0 |
| R.m.s.d. bond angles (°) | 1.488 |
| R.m.s.d. bond lengths (Å) | 0.010 |
a Values in parentheses refer to data in the highest resolution shell
b As calculated in SCALA36: Rmerge = ∑hkl∑j∣Ij − 〈I〉∣ / ∑hkl∑j Ij. 〈I〉 is the mean intensity of j observations of reflection hkl and its symmetry equivalents; Rpim takes into account measurement redundancy when calculating Rmerge; Mean I CC(1/2) is the correlation between mean intensities calculated for two randomly chosen half-sets of the data
c Rcryst = ∑hkl∣Fobs − kFcalc∣/ ∑hkl∣Fobs∣. Rfree = Rcryst for 5% of reflections excluded from crystallographic refinement
d As reported in COOT34