Table 1.
Data collection and refinement statistics.
| Data collection | ||
| Data set name | Unliganded AcePrx-1 | Δ171/conA complex |
| Space group | P2 1 | C2 |
| Cell dimensions | ||
| a, b, c (Å) | 64.7, 146.3, 136.0 | 141.6, 141.7, 68.9 |
| β (°) | 95.2 | 98.5 |
| Resolution (Å)a | 50.0-2.11 (2.15 - 2.11) | 50.0-3.00 (3.11-3.00) |
| Rmergea,b (%) | 6.3 (64.3) | 7.9 (33.1) |
| I / σIa | 20.6 (2.0) | 13.0 (1.8) |
| Completeness (%)a | 99.7 (95.5) | 74.2 (15.0)f |
| Redundancya | 4.0 (3.6) | 3.6 (1.4) |
| Refinement and model quality | ||
| Resolution range (Å) | 50.0-2.11 | 50.0-3.00 |
| No. reflections (working set) | 129,561 | 18,894 |
| No. reflections (test set) | 7,228 | 994 |
| Rwork / Rfreec | 19.5 / 21.4 | 18.6 / 20.0 |
| No. atoms | ||
| Protein | 13,404 | 6761 |
| Water | 605 | 15 |
| Ligand | 0 | 27 |
| Average B-factors (residual after TLS refinementd) | ||
| Protein (Å2) | 29.7 | 89.6 |
| Water (Å2) | 29.6 | 94.6 |
| Ligand (Å2) | N/A | 90.0 |
| RMSe deviations from ideal values | ||
| Bond lengths (Å) | 0.005 | 0.005 |
| Bond angles (°) | 0.95 | 0.96 |
| Ramachandran plot | 97.8 | 97.5 |
| Favored regions (%) | 2.2 | 2.5 |
| Outliers (%) | 0.0 | 0.0 |
a
Highest resolution shell is shown in parentheses
b
Rmerge = ΣhklΣi |Ihkl,i – < I>hkl| / ΣhklΣi|Ihkl,i|, where Ihkl is the intensity of a reflection and <I>hkl is the average of all observations of the reflection
c
Rfree, Rwork with 5% of Fobs sequestered before refinement
d
See PDB entries for TLS refinement parameters
e
RMS, root mean square
f
The data was >96% complete in each resolution shell up to 3.5 Å.