TABLE 1.
Data collection and refinement statistics
| Apo (C2) | SIRAS (I3C) | Apo (I41) | |
|---|---|---|---|
| Data collection | |||
| Unit cell parameters (Å, o) | a = 149.9 b = 41.3 | a = 149.8 b = 41.1 | a = 53.7 b = 53.7 |
| c = 45.2, α = γ = 90 β = 105.5 | c = 45.1, α = γ = 90 β = 106.1 | c = 190.1, α = β = γ = 90 | |
| Space group | C2 | C2 | I41 |
| Resolution (Å)a | 23.66-1.6 (1.66-1.6) | 30.0-2.1 (2.18-2.1) | 30.0-2.15 (2.27-2.15) |
| Wavelength (Å) | 1.0 | 1.54 | 1.54 |
| Observed reflections | 128,193 | 52,247 | 54,653 |
| Unique reflections | 35,320 | 15,613 | 14,580 |
| 〈I/σI〉a | 13.5 (3.1) | 13.1 (2.9) | 9.5 (2.7) |
| Completeness (%)a | 99.8 (100) | 98.8 (96.2) | 99.9 (100) |
| Redundancya | 3.63 (3.63) | 3.3 (3.2) | 3.7 (3.7) |
| Rmerge (%)a,b | 3.9 (29.6) | 12.2 (46.7) | 8.1 (45.6) |
| Refinement | |||
| Resolution (Å) | 23.66-1.60 | 28.14-2.09 | 29.67-2.15 |
| Rfactor/Rfree (%)c | 18.83/21.02 | 19.60/25.51 | 20.50/24.69 |
| No. of atoms (protein/water) | 1,802/108 | 1,700/77 | 1,631/41 |
| Model quality | |||
| r.m.s deviations | |||
| Bond lengths (Å) | 0.015 | 0.018 | 0.008 |
| Bond angles (o) | 1.513 | 1.698 | 1.079 |
| Average B factor (Å2) | |||
| Protein | 29.5 | 37.6 | 40.1 |
| Water | 30.9 | 35.6 | 39.4 |
| I3C | − | 43.4 | − |
| Coordinate error based on maximum likelihood (Å) | 0.21 | 0.30 | 0.25 |
| Ramachandran plot | |||
| Favored (%) | 99.5 | 99.5 | 99.5 |
| Allowed (%) | 0.5 | 0.0 | 0.5 |
| Disallowed (%) | 0.0 | 0.5 | 0.0 |
| PDB ID | 3Q7R | 3Q7S | 3Q7T |
a Values in parenthesis are for the highest resolution shell.
b Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣiIi(hkl), where Ii(hkl) is the intensity measured for the ith reflection, and 〈I(hkl)〉 is the average intensity of all reflections with indices hkl.
c Rfactor = Σhkl‖Fobs(hkl)| − |Fcalc(hkl)‖/Σhkl|Fobs(hkl)|; Rfree is calculated in an identical manner using 5% of randomly selected reflections that were not included in the refinement.