Table 1. Data Collection and Refinement Statistics.
Data Collection | |
Space Group | P212121 |
Unit Cell Parameters (Å, °) | 42.42 63.79 111.08, 90 90 90 |
Matthews coefficient (Å3/Da) | 2.33 |
Solvent content (%) | 46.9 |
Resolutiona | 19.86–2.04 (2.14–2.04) |
Total reflectionsa | 134735 (16297) |
Unique reflectionsa | 19829 (2606) |
Rsym (%)a b | 6.5 (18.6) |
Completenessa(%) | 99.7 (99.5) |
I/σIa | 21.6 (9.5) |
Refinement Statistics | |
# protein atoms (non-H) | 2050 |
# waters | 237 |
Rwork (%)a | 18.1 (17.7) |
Rfree (%)a | 22.2 (22.9) |
Ramachandran plotc (%) | 97.7/2.3/0 |
RMSD (Bonds/Angles) (Å, °) | 0.008/1.014 |
Average Isotropic B-factors (Å2) | |
Main chain (A/B)d | 14.91/15.08 |
Side Chain (A/B)d | 18.36/17.64 |
Waters | 22.43 |
Values in parentheses indicate statistics for the highest resolution shell of data;
Rsym = Σhj|Îh−Ihj|/ΣhjIhj;
Favored/allowed/outliers;
Residual B factors (does not include the contribution to atomic displacements from translation, libration and screw-rotation displacement).