Table I. Crystallographic data collection and refinement statistics.
Data Collection and Refinement | |
Data collection | |
Space group | P212121 |
Unit cell a, b, c, | 45.849, 65.857, 170.867 |
α, β, γ | 90, 90, 90 |
Resolution | 30.0–1.80 |
Highest resolution shell | (1.9–1.8) |
Rsym | 6.2% (19.6%) |
Completeness | 97% (91%) |
I/σ (I) | 22.6 (5.2) |
Refinement | |
Resolution range (A) | 28.24–1.8 |
No. reflections | 340.949 |
No. unique reflections | 47.524 |
Rwork (%) | 17.386 |
Rfree (%) | 21.760 |
No. atoms | 4,170 |
Protein | 3,720 |
Ligand | 21 |
Solvent | 475 |
R.m.s. deviations | |
Bond length | 0.02 |
Angles | 1.655 |