Table 1.
Data Collection | |
Wavelength (Å) | 0.980377 |
Space group | P212121 |
Cell dimensions: a, b, c (Å) | 62.3, 66.5, 138.9 |
Resolution (Å) | 20.0–2.00 (2.07–2.00) |
# Reflections: Measured/Unique | 68,739 (4,858)/10,919 (1,278) |
Completeness (%) | 92.3 (64.9) |
Mean redundancy | 6.3 (3.8) |
<I/σI> | 16.7 (3.9) |
Rsym a | 0.09 (0.278) |
Refinement | |
Resolution (Å) | 20.0–2.00 (2.05–2.00) |
Rb/Rfree (%)c | 18.3 (22.3)/21.0 (28.7) |
# Reflections, R/Rfree | 34,474 (1,525)/1,960 (79) |
Total atoms: Protein/Water | 3,912/385 |
Stereochemical ideality (rmsd): Bonds/ Angles (Å/°) | 0.014/1.15 |
Mean B-factors (Å2): Overall/Protein/ Water | 34.8/34.1/41.3 |
Ramachandran Analysis: Favored/ Allowed (%) | 99.2/0.8 |
Rsym = Σ h Σ i|Ii(h) − < l(h) >|/Σ h Σ iIi(h) where Ii(h) is the integrated intensity of the ith reflection with the Miller Index h and <I(h)> is the average over Friedel and symmetry equivalents.
R value = Σ (|Fobs| − k|Fcalc|)/Σ |Fobs|.
Rfree is calculated using a 5% subset of the data that are removed randomly from the original data and excluded from refinement.