Table 2.
Data collection and refinement statistics.
| 64 M5 Fab (isoAsp-form) | 64M5 Fab (isoAsp-form) ‒ dT(6-4)T | |
|---|---|---|
| Space group | C222 | P212121 |
| Cell dimensions | ||
| a, b, c (Å) | 101.8, 150.5, 65.2 | 84.0, 102.9, 53.4 |
| Resolution range (Å) | 30.0–2.47 (2.55–2.47)a | 30.0–2.70 (2.80–2.70)a |
| No. of observed reflections | 87,861 | 46,785 |
| No. of unique reflections | 17,039 (1,271) | 12,638 (967) |
| Rmerge (I)b | 0.071 (0.365) | 0.090 (0.332) |
| Completeness | 0.922 (0.734) | 0.952 (0.750) |
| Average I/σ | 18.8 (3.7) | 14.5 (2.9) |
| Rc/Rfreed | 0.194/0.253 | 0.211/0.260 |
| No. of non-hydrogen atoms | ||
| Protein | 3,345 | 3,318 |
| Nucleotide | 0 | 37 |
| Water | 241 | 93 |
| Average B factors (Å2) | ||
| Protein | 32.6 | 36.4 |
| Nucleotide | — | 35.1 |
| Water | 35.1 | 26.5 |
| R.m.s. deviations from ideality | ||
| Bond lengths (Å) | 0.007 | 0.004 |
| Bond angles (°) | 1.442 | 1.208 |
| Ramachandran plote (%) | ||
| Favored region | 93.9 | 93.9 |
| Allowed region | 5.9 | 6.1 |
| Outlier region | 0.2 | 0.0 |
aValues in parentheses are for the highest-resolution shell.
bRmerge (I) = ΣhklΣj | Ij(hkl) − < I (hkl) > |/ΣhklΣjIj(hkl), where Ij(hkl) is the intensity of an individual reflection and <I (hkl) >is the mean intensity of that reflection.
cR = Σhkl | |Fobs| − |Fcalc| |/Σhkl |Fobs|, where |Fobs| and |Fcalc| are the observed and calculated structure factor amplitudes, respectively.
dRfree is calculated for 10% of the reflections randomly excluded from refinement.
eValues were calculated with RAMPAGE58.