Table 1.
Data collection and refinement statistics
| pMART-1100-114–HLA-DR1 | |
|---|---|
| Data collection statistics | |
| Space group | P21212 |
| Unit cell (Å, °) | a = 91.2, b = 135.5, c = 40.9 |
| Resolution (Å) | 30–2.1 |
| Observations | 43,0714 |
| Unique reflections | 30,332 |
| Completeness (%)a | 100 (100) |
| Mean I/σ(I)a | 51.3 (5.4) |
| Rsym (%)a,b | 7.4 (46.0) |
| Refinement statistics | |
| Resolution range (Å) | 30–2.1 |
| Rwork (%)c | 21.1 |
| Rfree (%)c | 24.8 |
| Protein atoms | 3,134 |
| Water molecules | 198 |
| Average B values (Å2) | |
| Protein main chain | 34.3 |
| Protein side chain | 35.3 |
| Water molecules | 37.6 |
| R.m.s. deviations from ideality | |
| Bond lengths (Å) | 0.010 |
| Bond angles (°) | 1.58 |
| Ramachandran plot statistics | |
| Most favored (%) | 92.5 |
| Additionally allowed (%) | 7.2 |
| Generously allowed (%) | 0.0 |
| Disallowed | 0.3 |
a
Values in parentheses are statistics for the highest resolution shells.
b
Rsym = Σ|Ij – <I>|/ΣIj, where Ij is the intensity of an individual reflection and <I> is the average intensity of that reflection.
c
Rwork = Σ∥Fo| – |Fc∥/Σ|Fo|, where Fc is the calculated structure factor. Rfree is as for Rwork but calculated for a randomly selected 10.0% of reflections not included in the refinement.