Table 2.
X-ray data collection parameters and structure refinement statistics.
| Parameter | Value | Value |
|---|---|---|
| Data collection | ||
| Structure | TRIS complex | 8-oxo-GTP complex |
| Beamline | ALS-5.0.1 | ALS-5.0.1 |
| Space group | C 2 2 21 | C 2 2 21 |
| Unit cell (Å) | 92.71, 100.56, 114.02 | 91.88, 100.56, 115.04 |
| Resolution (Å) | 68.16-1.9 (1.95-1.9) | 67.83-2.77 (2.90-2.77) |
| Wavelength (Å) | 0.9774 | 0.9774 |
| Unique Reflections | 41,799 (2,2068) | 13,898 (1,297) |
| Completeness (%)a | 99.2 (91.6) | 99.7 (96.8) |
| Redundancy | 4.4 (2.7) | 8.4 (6.0) |
| Rsym b | 0.053 (0.45) | 0.076 (0.67) |
| Average I/σ(I) | 36.4 (2.1) | 16.4 (1.2) |
| Refinement statistics | ||
| Resolution range (Å) | 68.1-1.9 | 67.8-2.8 |
| Rcrsyt c | 0.172 | 0.19 |
| Rfreed | 0.208 | 0.25 |
| R.m.s. deviation from ideality | ||
| Bond length (Å) | 0.019 | 0.010 |
| Bond angle (°) | 1.89 | 1.49 |
| Average B factor (Å2) | 42.4 | 61.6 |
| Ramachandran plot: | ||
| Preferred (%) | 94.4 | 90.8 |
| Allowed (%) | 5.6 | 6.8 |
| Outlier (%) | 0.0 | 2.4 |
a
Values in parentheses are for the highest-resolution shell.
b
Rsym = Σ|Iobs − <I>|/Σ Iobs.
c
Crystallographic R-factor = Σ||Fobs| − |Fcalc||/Σ|Fobs|.
d
Rfree is monitored with 5% of the reflections excluded from the refinement.