Table 1.
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
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
R = Σ || Fo | - | Fc || /Σ | Fo | , where Fo and Fc are the observed and calculated structure factors, respectively
Rfree = as defined by (Brunger, 1997)
Calculated with MolProbity (Chen et al., 2010)