A. Data collection
Unit-cell parameters (Å) a = 211.51Å, b= 61.29Å, c= 101.90Å, β= 96.69o
Space group C121
Wavelength 1.541
Number of unique reflections 19872 (1968)
Resolution range (Å) 43.64 – 3.30 (3.41–3.30)
Completeness of data (%) 99.79 (99.70)
Redundancy 3.0 (2.4)
Rmerge (%) 3.3 (41.3)
I/(σ) 2.4 (1.83)
B. Refinement Statistics B. Refinement Statistics
No. of atoms: Protein, Ligand, Water 7645
Rwork (%) 0.245
Rfree (%) 0.30
Average B factor (Å2) 71.7
R.m.s.d.s from ideal geometry R.m.s.d.s from ideal geometry
Bond lengths (Å) 0.002
Bond angles (о) 0.44
Ramachandran plot (%) Ramachandran plot (%)
Most favoured 93.63
Additional allowed 5.94