Table 1.
Data collection and refinement statistics
| Fab N12-i2-gp12093TH057-M48U1 (data set 1) | Fab N12-i2-gp12093TH057-M48U1 (data set 2) | |
|---|---|---|
| Data collection | ||
| Wavelength, Ǻ | 0.9795 | 0.9795 |
| Space group | P212121 | P212121 |
| Cell parameters | ||
| a, b, c, Å | 52.7, 69.5, 213.5 | 52.7, 69.5, 213.5 |
| α, β, γ, ° | 90, 90, 90 | 90, 90, 90 |
| Molecules/a.u. | 4 | 4 |
| Resolution, (Å) | 50–3.2 (3.26–3.2) | 50–3.2 (3.26–3.25) |
| # of reflections | ||
| Total | 52,155 | 60,052 |
| Unique | 12,129 | 12,777 |
| Rmerga, % | 32.1 (52.1) | 29.5 (100) |
| Rpimb, % | 15.6 (43.4) | 14.8 (57.7) |
| CC1/2c | 0.931 (0.611) | 0.96 (0.466) |
| I/σ | 6.2 (1.1) | 7.0 (1.25) |
| Completeness, % | 88.5 (66.9) | 96.9 (97.7) |
| Redundancy | 4.3 (1.9) | 4.7 (4.6) |
| Refinement statistics | ||
| Resolution, Å | 50.0–3.2 | 50.0–3.25 |
| Rd, % | 24.1 | 23.6 |
| Rfreee, % | 30.1 | 28.3 |
| # of atoms | ||
| Protein | 6130 | 6130 |
| Ligand | 190 | 190 |
| Overall B value (Å)2 | ||
| Protein | 81 | 80 |
| Ligand | 74 | 71 |
| Root mean square deviation | ||
| Bond lengths, Å | 0.003 | 0.004 |
| Bond angles, ° | 0.7 | 0.8 |
| Ramachandranf | ||
| Favored, % | 90.1 | 90.2 |
| Allowed, % | 98.5 | 98.3 |
| Outliers, % | 1.5 | 1.7 |
| PDB ID | 6W4M | – |
Values in parentheses are for highest-resolution shell
aRmerge = ∑│I− < I > │/∑I, where I is the observed intensity and < I > is the average intensity obtained from multiple observations of symmetry-related reflections after rejections
bRpim = as defined by Weiss [39]
cCC1/2 = as defined by Karplus and Diederichs [40]
dR = ∑║Fo│ − │ Fc║/∑│Fo │, where Fo and Fc are the observed and calculated structure factors, respectively
eRfree = defined by Brünger [41]
fCalculated with MolProbity