TABLE 7.
DH677.3 structural data collection and refinement statistics
| Parameter | Value(s) forh
: |
|
|---|---|---|
| DH677.3 fab | DH677.3 fab-gp12093TH057-M48U1 | |
| Data collection | ||
| Wavelength, Å | 0.979 | 0.979 |
| Space group | P21 | P1 |
| Cell parameters | ||
| a, b, c (Å) | 81.7, 70.5, 84.3 | 63.5, 80.1, 88.7 |
| α, β, γ (°) | 90, 98.3, 90 | 84.8, 82.3, 82.2 |
| Complexes/AU | 2 | 2 |
| Resolution (Å) | 50–2.62 (2.67–2.62) | 50–3.0 (3.05–3.0) |
| No. of reflections | ||
| Total | 96,040 | 57,891 |
| Unique | 28,247 | 30,469 |
| Rmerge,a % | 15.0 (39.1) | 9.2 (44.2) |
| Rpim,b % | 9.6 (25.2) | 9.2 (44.2) |
| CC1/2c | 0.99 (0.84) | 0.99 (0.75) |
| I/σ | 13.0 (2.6) | 10.2 (1.2) |
| Completeness, % | 98.0 (98.0 | 89.1 (90.7) |
| Redundancy | 3.4 (3.2) | 1.9 (1.9) |
| Refinement statistics | ||
| Resolution, Å | 50.0–2.62 | 50.0–3.0 |
| R,d % | 19.9 | 21.4 |
| Rfree,e % | 26.1 | 27.4 |
| No. of atoms | ||
| Protein | 6,569 | 12,278 |
| Water | 140 | |
| Ligand/Ion | 28 | 426 |
| Overall B value (Å2) | ||
| Protein | 38 | 102 |
| Water | 32 | |
| Ligand/ion | 58 | 112 |
| RMSDf | ||
| Bond lengths, Å | 0.004 | 0.004 |
| Bond angles, ° | 1.3 | 1.3 |
| Ramachandrang (%) | ||
| Favored | 96.0 | 86.7 |
| Allowed | 3.8 | 10.3 |
| Outliers | 0.2 | 3.0 |
| PDB code | 6MFJ | 6MFP |
a
Rmerge = ∑|I − |/∑I, where I is the observed intensity and the average intensity obtained from multiple observations of symmetry-related reflections after rejections.
b
Rpim, defined in reference 1.
c
CC1/2, defined by Karplus and Diederichs (56).
d
R = ∑║Fo|− | Fc║/∑|Fo |, where Fo and Fc are the observed and calculated structure factors, respectively.
e
Rfree, as defined by Brünger (57).
f
RMSD = Root mean square deviation
g
Calculated with MolProbity.
h
Values in parentheses are for the highest-resolution shell.