Table 1. Crystallographic data and refinement statistics.
| Parameters | Native data set | Iodide data set |
| Crystallographic statistics | ||
| cell parameters | a = b = 50.72 Å | a = b = 50.78 Å |
| c = 136.50 Å | c = 135.66 Å | |
| α = β = 90, γ = 120° | α = β = 90, γ = 120° | |
| Space group | H3 | H3 |
| Wavelength used | 0.9765 Å | 1.5418 Å |
| Resolution a | 50–1.35 Å (1.39−1.35 Å) | 20–2.05 Å (2.09−2.05 Å) |
| Number all reflections | 303,575 | 88,646 (4329) |
| Number unique reflections | 28,462 (1196) | 16,334 (1196) |
| Completeness | 98.9% (81.7%) | 99.5% (96.0%) |
| <I>/<σ(I)> | 19.5 (2.21) | 53.75 (30.97) |
| Rmerge | 0.075 (0.413) | 0.025 (0.039) |
| Multiplicity | 4.8 (2.8) | 5.4 (3.6) |
| Mosaicity | 0.4 | 0.25 |
| Figure of Merit | 0.49 (0.42) | |
| Refinement statistics | ||
| Rwork | 11.5% | 11.7% |
| Rfree b | 12.8% | 15.4% |
| r.m.s.d. bond length | 0.007 | 0.010 |
| r.m.s.d. bond angles | 1.116 | 1.142 |
| Average B-factor | 16.3 Å2 | 7.8 Å2 |
| Ramachandran Plot | ||
| Residue in favored region | 170 (98.8%) | 162 (98.2%) |
| Residues in allowed region | 172 (100%) | 165 (100%) |
| Residues in disallowed region | 0 (0%) | 0 (0%) |
| Molprobity Score | 0.66 (100th percentile)c | 1.11 (100th percentile) |
| PDB ID | 3LAA | 3LA9 |
a
values in parenthesis are for the highest resolution shell.
b
5% of the reflections were omitted and used for calculation of Rfree.
c
100th percentile is best among structures of comparable resolution (±0.25 Å) at time of deposition [33].