Table 2 Data collection and refinement statistics
LR2 | LR5 | |
|---|---|---|
Data collection | ||
Space group | P 212121 | P 212121 |
Cell parameters (Å) | a=56.6 b=89.6 c=108.2 | a=56.9 b=89.8 c=108.3 |
Resolution range (Å) | 50.0-2.05 | 50.0-2.07 |
Unique reflections | 34613 | 33022 |
Redundancya | 3.4 (3.2) | 4.3 (4.2) |
Mean I/σa | 15.4 (2.5) | 16.6 (3.5) |
Completeness (%)a | 98.1 (98.3) | 95.9 (98.5) |
R merge (%)a | 6.2 (48.8) | 5.2 (49.4) |
Refinement | ||
Num. of reflections (working /test set) | 32549/2000 | 30944/1996 |
R work/R free (%) | 18.4/20.3 | 18.8/22.1 |
Non-hydrogen atoms in refinement | ||
Protein | 4831 | 4833 |
Water | 293 | 237 |
Metal Ion | 1 | 1 |
Carbohydrate | 23 | 56 |
r. m. s. d. b from ideal | ||
Bond lengths (Å) | 0.007 | 0.005 |
Bond angles (°) | 1.7 | 1.1 |
B- factors (Å 2 ) | ||
Protein | 33.5 | 38.7 |
Ligand | 26.2 | 40.9 |
Metal Ion | 28.6 | 29.0 |
Solvent | 35.8 | 40.7 |
Ramachandran | ||
Ramachandran favored (%) | 96.0 | 95.9 |
Ramachandran allowed (%) | 99.5 | 99.3 |