TABLE 1.
Crystal parameters, data collection, and structure refinement statistics
| Data processing | Oxidized Ahp1 | Reduced Ahp1 | Ahp1-Trx2 complex |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 0.9793 | 0.9791 | 0.9791 |
| Space group | P21 | H3 | C2221 |
| Unit cell (Å), (°) | a = 40.0, b = 130.6, c = 67.7, α = γ = 90.0, β = 104.3 | a = b = 154.5, c = 91.0, α = β = 90.0, γ = 120.0 | a = 55.7, b = 133.4, c = 78.2, α = β = γ = 90.0 |
| Resolution range (Å)a | 50.00-2.40 (2.44-2.40) | 50.00-2.91 (3.01-2.91) | 50.00-2.10 (2.18-2.10) |
| Unique reflections | 25,277 (1,263) | 16,465 (1642) | 17,691 (1754) |
| Completeness (%) | 97.2 (98.9) | 91.3 (91.5) | 98.5 (100.0) |
| <I/σ(I)> | 4.7 (3.0) | 7.7 (3.0) | 12.8 (4.3) |
| Rmergeb (%) | 17.4 (44.2) | 13.1 (36.9) | 8.0 (33.9) |
| Average redundancy | 4.1 | 4.0 | 5.7 |
| Sigma (I) cutoff | −3.0 | −3.0 | −3.0 |
| Wilson B factors | 39.8 | 70.2 | 32.3 |
| Refinement statistics | |||
| Resolution range (Å) | 46.30-2.40 | 44.20-2.91 | 26.00-2.10 |
| R-factorc/R-freed (%) | 23.61/27.10 | 23.87/27.42 | 21.94/25.89 |
| Number of reflections used in refinement | 23,926 | 15,358 | 16,303 |
| Sigma (F) cutoff | 0 | 0 | 0 |
| Number of protein atoms | 5,328 | 5328 | 2117 |
| Number of water atoms | 184 | 11 | 78 |
| r.m.s.d.e bond lengths (Å) | 0.013 | 0.013 | 0.009 |
| r.m.s.d. bond angles (°) | 1.249 | 1.401 | 1.085 |
| Mean B factors (Å2) | 35.2 | 62.2 | 58.7 |
| Ramachandran plotf (residues, %) | |||
| Most favored (%) | 95.8 | 92.3 | 97.1 |
| Additional allowed (%) | 4.2 | 7.7 | 2.9 |
| Outliers (%) | 0 | 0 | 0 |
| PDB entry | 4DSQ | 4DSR | 4DSS |
a Values in parentheses refer to statistics in the highest bin.
b Rmerge = ΣhklΣi|Ii(hkl) − 〈I(hkl)〉|/ΣhklΣIi(hkl), where Ii(hkl) is the intensity of an observation, and 〈I(hkl)〉 is the mean value for its unique reflection; summations are over all reflections.
c R-factor = Σh|Fo(h) − Fc(h)|/ΣhFo(h), where Fo and Fc are the observed and calculated structure-factor amplitudes, respectively.
d R-free was calculated with 5% of the data excluded from the refinement.
e Root mean square deviation from ideal values.
f Categories were defined by Molprobity.