Table 8.
Crystallographic Diffraction and Refinement data.
| BasE • 67 | BasE • 70 | |
|---|---|---|
| PDB Accession Code | 3U16 | 3U17 |
| Resolution | 40.0 – 2.1 Å | 50.0 – 2.1 Å |
| Space Group | P212121 | P212121 |
| Unit Cell | a=66.1 Å | a=65.5 Å |
| b=144.8 Å | b=143.3 Å | |
| c=148.7 Å | c=148.8 Å | |
| Rmergea | 10.2 % (54.2%) | 7.0 % (34.2 %) |
| Completenessa | 98.0 % (88.4%) | 90.2 % (51.9 %) |
| I/sa | 11.8 | 10.1 |
| # Observations | 365612 | 280779 |
| # Reflections | 82980 | 74749 |
| Rcryst (Overall/Highest Resolution Shell) a | 18.5 % (26.8 %) | 19.0 % (26.7 %) |
| Rfree (Overall/Highest Resolution Shell) a | 21.9 % (31.9 %) | 22.1 % (31.0 %) |
| Wilson B-factor | 32.1 Å2 | 28.9 Å2 |
| Average B-Factor, Proteinb | A=36.6 Å2 | A=41.3 Å2 |
| B=36.8 Å2 | B=41.2 Å2 | |
| Average B-Factor, Ligand, Solvent, Ions (Å2) | 34.4, 39.9, 46.6 | 34.9, 41.5, 55.5 |
| Number of Water Molecules, Ions | 511 H2O, 6 Ca2+ ions | 379 H2O, 1 Ca2+ ion |
| RMS Deviation Bond Lengths, Angles | 0.007 Å, 1.06° | 0.007 Å, 1.05° |
a
Values for the highest resolution shell are given in parentheses.