Table 1.
Data collection and refinement statistics
| N12-i3 Fab/N5-i5 Fab- N/C- termini-gp12093TH057 -coree- M48U1 |
|
|---|---|
| Data collection | |
| Wavelength, Å | 0.9795 |
| Space group | C2 |
| Cell parameters | |
| a, b, c, Å | 311.0, 53.3, 223.6 |
| α, β, γ, ° | 90, 128.9, 90 |
| Complex/a.u. | 2 |
| Resolution, (Å) | 50–2.94 (3.0–2.94) |
| # of reflections | |
| Total | 229,966 |
| Unique | 62,153 |
| Rmergb, % | 18.4 (92.3) |
| I/σ | 6.0 (1.1) |
| Completeness, % | 99.8 (99.9) |
| Redundancy | 3.7 (3.8) |
|
| |
| Refinement Statistics | |
| Resolution, Å | 50.0–2.94 |
| Rc, % | 23.1 |
| Rfreed, % | 29.1 |
| # of atoms | |
| Protein | 18,731 |
| Ligand/Ion | 360 |
| Water | 20 |
| Overall B value (Å)2 | |
| Protein | 52.4 |
| Ligand/Ion | 63.3 |
| Water | 27.5 |
| Root mean square deviation | |
| Bond lengths, Å | 0.005 |
| Bond angles, ° | 1.14 |
| Ramachandrane | |
| favored, % | 88.8 |
| allowed, % | 8.0 |
| outliers, % | 3.2 |
Values in parentheses are for highest-resolution shell
b
Rmerge = Σ | I - <I> | /Σ I, where I is the observed intensity and <I> is the average intensity obtained from multiple observations of symmetry-related reflections after rejections
C
R = Σ || Fo | - | Fc || /Σ | Fo | , where Fo and Fc are the observed and calculated structure factors, respectively
d
Rfree = as defined by (Brunger, 1997)
e
Calculated with MolProbity (Chen et al., 2010)