X-ray diffraction data and refinement
| Criteria | Nativelattice A | Se-SADlattice A | Se-MAD lattice B | RO0505376lattice C | ||
| Se peak | Se inflection | Se remote | ||||
| Wavelength (Å) | 1.00695 | 0.97945 | 0.97945 | 0.9796 | 0.94957 | 1.03337 |
| Space group | P21 | P21 | P21 | P21 | ||
| Cell a, b, c (Å) | 137.8, 122.7, 158.1 | 136.9, 121.8, 157.8 | 158.4, 123.2, 240.6 | 127.6, 123.5, 154 | ||
| α, β, γ (°) | 90, 115.4, 90 | 90, 115.4, 90 | 90, 101.8, 90 | 90, 112.6, 90 | ||
| Resolution (Å) | 50-3.15 | 50-3.6 | 50-3.5 | 50-3.1 | ||
| Reflections (total/unique) | 310,175/82,079 | 410,287/105,656 | 873,259/114,453 | 433,115/114,453 | 433,092/114,412 | 286,405/79,083 |
| Completeness (%) | 99.3/99.5a | 98.9/99.0a | 99.9/99.9a | 99.9/99.9a | 99.9/99.8a | 98.8/97.8a |
| I/s (I) | 10.3/1.9a | 7.7/2.1a | 15.6/3.5a | 10.1/1.9a | 10.0/2.2a | 5.4/1.6a |
| Rmerge (%)b | 8.9/91.5a | 13.0/70.2a | 11.5/64.0a | 12.0/73.1a | 10.7/60.2a | 16.1/84.5a |
| Refinement | ||||||
| Rworkc | 0.220 | 0.197 | ||||
| Rfreed | 0.251 | 0.231 | ||||
| RMSD | ||||||
| Bond (Å) | 0.003 | 0.005 | ||||
| Angle (Å) | 0.689 | 0.791 | ||||
| Complex/asymmetric unit | 2 | 2 | 4 | 2 | ||
| Ramachandran (percentage favored/allowed/outlier)e | 91.4/8.0/0.6 | 91.8/7.6/0.6 | ||||
| PDB accession no. | 3V4P | 3V4V |
| Criteria | Nativelattice A | Se-SADlattice A | Se-MAD lattice B | RO0505376lattice C | ||
| Se peak | Se inflection | Se remote | ||||
| Wavelength (Å) | 1.00695 | 0.97945 | 0.97945 | 0.9796 | 0.94957 | 1.03337 |
| Space group | P21 | P21 | P21 | P21 | ||
| Cell a, b, c (Å) | 137.8, 122.7, 158.1 | 136.9, 121.8, 157.8 | 158.4, 123.2, 240.6 | 127.6, 123.5, 154 | ||
| α, β, γ (°) | 90, 115.4, 90 | 90, 115.4, 90 | 90, 101.8, 90 | 90, 112.6, 90 | ||
| Resolution (Å) | 50-3.15 | 50-3.6 | 50-3.5 | 50-3.1 | ||
| Reflections (total/unique) | 310,175/82,079 | 410,287/105,656 | 873,259/114,453 | 433,115/114,453 | 433,092/114,412 | 286,405/79,083 |
| Completeness (%) | 99.3/99.5a | 98.9/99.0a | 99.9/99.9a | 99.9/99.9a | 99.9/99.8a | 98.8/97.8a |
| I/s (I) | 10.3/1.9a | 7.7/2.1a | 15.6/3.5a | 10.1/1.9a | 10.0/2.2a | 5.4/1.6a |
| Rmerge (%)b | 8.9/91.5a | 13.0/70.2a | 11.5/64.0a | 12.0/73.1a | 10.7/60.2a | 16.1/84.5a |
| Refinement | ||||||
| Rworkc | 0.220 | 0.197 | ||||
| Rfreed | 0.251 | 0.231 | ||||
| RMSD | ||||||
| Bond (Å) | 0.003 | 0.005 | ||||
| Angle (Å) | 0.689 | 0.791 | ||||
| Complex/asymmetric unit | 2 | 2 | 4 | 2 | ||
| Ramachandran (percentage favored/allowed/outlier)e | 91.4/8.0/0.6 | 91.8/7.6/0.6 | ||||
| PDB accession no. | 3V4P | 3V4V |
Numbers correspond to the last resolution shell.
Rmerge = Σh Σi |Ii (h) − < I(h) > |/Σh Σi Ii (h), where Ii (h) and < I(h) > are the ith and mean measurement of the intensity of reflection h.
Rwork = Σh || Fobs (h)| − | Fcalc(h)||/Σ h | Fobs (h)|, where Fobs (h) and Fcalc (h) are the observed and calculated structure factors, respectively. No I/σ cutoff was applied.
Rfree is the R value obtained for a test set of reflections consisting of a randomly selected 5% subset of the data set excluded from refinement.
Residues in favorable, allowed, and outlier regions of the Ramachandran plot as reported by MOLPROBITY (Davis et al., 2007).