Table 2. Crystallographic data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Data set | Monoclinic C2 | Triclinic P1 |
|---|---|---|
| PDB code | 4ofn | 4ofm |
| Unit-cell parameters | ||
| a, b, c (Å) | 84.55, 45.2, 113.76 | 45.20, 47.84, 103.12 |
| α, β, γ (°) | 90, 112.11, 90 | 80.54, 78.70, 61.99 |
| Resolution (Å) | 50–2.7 (2.8–2.7) | 50–2.7 (2.8–2.7) |
| R merge † (%) | 7.1 (17.4) | 7.2 (18.5) |
| No. of measured reflections | 27708 (2119) | 27708 (2119) |
| No. of unique reflections | 10767 (1083) | 17378 (1745) |
| Completeness (%) | 96.1 (97.0) | 84.8 (85.6) |
| Multiplicity | 2.6 (2.0) | 1.5 (1.2) |
| 〈I/σ(I)〉 | 13.2 (5.0) | 10.9 (3.8) |
| Refinement statistics | ||
| Resolution (Å) | 50–2.7 (2.8–2.7) | 50–2.7 (2.8–2.7) |
| R cryst ‡ (%) | 29.2 (32.1) | 22.1 (28.5) |
| R free § (%) | 33.0 (35.2) | 26.7 (35.4) |
| No. of atoms in model | ||
| Protein | 3340 | 6728 |
| Water | 25 | 120 |
| GSH | 40 | 60 |
| Mean B factor (Å2) | 10.7 | 13.5 |
| R.m.s. deviation from ideal | ||
| Bond lengths (Å) | 0.006 | 0.012 |
| Bond angles (°) | 0.971 | 1.608 |
| Chiral (Å3) | 0.055 | 0.110 |
| Ramanchandran plot (%) | ||
| Favored regions | 95.1 | 96.1 |
| Allowed regions | 4.4 | 3.3 |
| Outlier regions | 0.5 | 0.6 |
†
R
merge = 
, where I
i(hkl) and 〈I(hkl)〉 are the intensity of measurement i and the mean intensity of the reflection with indices hkl, respectively.
‡
R
cryst =
, where F
obs are observed and F
calc are calculated structure-factor amplitudes.
§
The R free set uses a randomly chosen 5% of the reflections.