| PDB accession no. . | 7AHS . |
|---|---|
| Space group | P212121 |
| Cell dimensions | |
| a, b, c, Å | 85.20, 87.34, 161.58 |
| α, β, γ, ° | 90, 90, 90 |
| Molecules in asymmetric unit | 4 |
| X-ray data | |
| X-ray source | SLS PX III |
| Detector | PILATUS 2MF |
| Wavelength, Å | 1.00003 |
| Resolution, Å | 43.67-2.05 (2.1-2.05) |
| Unique reflections | 76,413 (5,256) |
| Multiplicity | 13.4 (12.8) |
| Completeness (%) | 100 (100) |
| <I/σ (I)> | 13.45 (1.18) |
| Rmeas (%) | 19 (236) |
| CC1/2 (%) | 99.9 (37.6) |
| Refinement | |
| Reflections work/R-free sets | 74,495/1,841 |
| Protein atoms/waters | 8,884/1,004 |
| Ligands | EDO × 11, GOL × 1, SO4 × 6 |
| Rfactor/Rfree, % | 18.3/23.5 |
| RMSD bond length, Å/angle, ° | 0.009/1.215 |
| Ramachandranfavored/outliers, % | 97.50/0.19 |
| PDB accession no. . | 7AHS . |
|---|---|
| Space group | P212121 |
| Cell dimensions | |
| a, b, c, Å | 85.20, 87.34, 161.58 |
| α, β, γ, ° | 90, 90, 90 |
| Molecules in asymmetric unit | 4 |
| X-ray data | |
| X-ray source | SLS PX III |
| Detector | PILATUS 2MF |
| Wavelength, Å | 1.00003 |
| Resolution, Å | 43.67-2.05 (2.1-2.05) |
| Unique reflections | 76,413 (5,256) |
| Multiplicity | 13.4 (12.8) |
| Completeness (%) | 100 (100) |
| <I/σ (I)> | 13.45 (1.18) |
| Rmeas (%) | 19 (236) |
| CC1/2 (%) | 99.9 (37.6) |
| Refinement | |
| Reflections work/R-free sets | 74,495/1,841 |
| Protein atoms/waters | 8,884/1,004 |
| Ligands | EDO × 11, GOL × 1, SO4 × 6 |
| Rfactor/Rfree, % | 18.3/23.5 |
| RMSD bond length, Å/angle, ° | 0.009/1.215 |
| Ramachandranfavored/outliers, % | 97.50/0.19 |
Values in parentheses are for the highest resolution shell.
EDO, ethylene glycol; GOL, glycerol; SO4, sulfate. (h,i). Rwork = ∑hkl||Fo|–|Fc||/∑|Fo|, where Fo is the observed structure factor amplitude and Fc is the structure‐factor amplitude calculated from the model. Rfree is the same as Rwork except that it was only calculated using a subset, 5%, of the data that are not included in any refinement calculations. Rmeas, defined as Rmeas = Σh (nh/nh − 1)1/2 Σi|<Ih> − Ih,i|/ΣhΣi Ih,I, where nh denotes multiplicity. . This requires calculation of the variance of the average intensities, and the average of the variances of the averaged (merged) intensities.