Table 1.
Data collection and refinement statistics
| Apo-WT (6IJM) | D295N-N6m-AMP (6IJN) | WT-IMP (6IJP) | |
|---|---|---|---|
| Data collection | |||
| Resolution (Å) | 50.00-2.00 (2.07–2.00)a | 50.00-1.66 (1.72–1.66) | 50.00–1.85 (1.92–1.85) |
| Space group | P 212121 | P 212121 | P 212121 |
| Cell dimensions(Å) | |||
| a, b, c (Å) | 50.6, 79.9, 86.8 | 49.9, 80.1, 86.8 | 50.9, 81.3, 86.6 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Rmerge | 0.071 (0.55) | 0.10 (0.49) | 0.077 (0.33) |
| CC1/2 | 0.999 (0.876) | 0.998 (0.959) | 0.992 (0.944) |
| Redundancy | 6.4 (6.4) | 12.6 (13.0) | 6.3 (6.5) |
| Completeness (%) | 98.7 (98.7) | 99.7 (99.3) | 99.8 (99.8) |
| I/σ(I) | 20.5 (2.9) | 20.5 (5.1) | 38.2 (4.9) |
| Refinement | |||
| Resolution (Å) | 43.75–2.02 (2.11–2.02) | 43.28–1.66 (1.69–1.66) | 43.89–1.85 (1.90–1.85) |
| No. reflections | 22196 | 42004 | 31411 |
| R work/Rfreeb(%) | 17.4/22.2 | 14.7/17.4 | 15.9/17.8 |
| No. atoms | |||
| Protein | 2613 | 2693 | 2665 |
| Ligand | 1 (Zn2+) | 24 (N6m-AMP) | 1 (Zn2+), 23 (IMP) |
| Water | 193 | 305 | 408 |
| B-factor (Å2) | |||
| Protein | 25.01 | 16.9 | 32.2 |
| Ligand | 24.2 | 10.0 (N6m-AMP) | 26.0 (Zn2+), 26.6 (IMP) |
| Water | 31.60 | 28.7 | 39.4 |
| RMS(bonds) (Å) | 0.011 | 0.009 | 0.015 |
| RMS(angles) (°) | 0.92 | 1.06 | 1.23 |
| Ramachandran favored (%) | 96.68 | 97.33 | 97.62 |
| Outliers (%) | 0.30 | 0.30 | 0.30 |
aValues in parentheses are for the highest-resolution shell.
bRmerge = Σ |(I - < I >)|/σ(I), where I is the observed intensity.
cRwork = Σhkl ||Fo| - |Fc||/ Σhkl |Fo|, calculated from working data set.
d R free is calculated from 5.0% of data randomly chosen and not included in refinement.