Table 1. Crystallographic data and model refinement statistics.
| Crystal | StFlgJGH(151–316) | StFlgJGH(151–301) |
|---|---|---|
| Crystal geometry | ||
| Space group | P 21 21 21 | C 2 |
| Unit-cell dimensions (Å, °) | a = 38.8, b = 43.6, c = 107.9, α = β = γ = 90 | a = 105.7, b = 61.1, c = 65.2, α = 90, β = 106.7, γ = 90 |
| Crystallographic data | ||
| Wavelength (Å) | 1.54187 | 1.54187 |
| Resolution Range (Å)a | 31.50–1.80 (1.86–1.80) | 37.47–2.15 (2.22–2.15) |
| Total observationsa | 235307 (12749) | 159127 (13542) |
| Unique reflectionsa | 17650 (997) | 21763 (1867) |
| Multiplicitya | 13.3 (12.8) | 7.3 (7.3) |
| Completeness (%)a | 99.8 (98.4) | 99.7 (99.0) |
| Anomalous completeness (%)a | 99.8 (98.2) | 99.8 (99.1) |
| Mean I/σ(I)a | 12.9(3.0) | 10.3 (2.5) |
| Rmerge (%)a | 11.4 (68.9) | 15.1 (82.7) |
| CC1/2a | 0.996 (0.959) | 0.994 (0.724) |
| Wilson B-factor (Å2) | 18.6 | 15.9 |
| Phasing statistics | ||
| Heavy atom sites (Iodide) | 11 | 10 |
| Figure of merit | 0.55 | 0.44 |
| Figure of merit after RESOLVE | 0.75 | 0.77 |
| Refinement statistics | ||
| Rwork/Rfree (%) | 18.2/21.6 | 17.5/25.2 |
| Reflections in test set | 900 | 1096 |
| Protein atoms | 1174 | 3250 |
| Ligands | 12 | 13 |
| Water | 150 | 177 |
| Average B-factor (Å2) | ||
| Protein | 29.8 | 33.8 |
| Ligands | 32.3 | 32.0 |
| Solvent | 38.2 | 33.2 |
| Root mean square deviations | ||
| Bond lengths/angles (Å/°) | 0.011/1.27 | 0.014/1.41 |
| Ramachandran plot | ||
| Favoured/allowed (%) | 99.40/0.60 | 94.30/5.52 |
| PDB entry | 5DN4 | 5DN5 |
a Values in parentheses are for the highest resolution shell.