Table 4.
Cavity | Volume of cavity, Å3 | Resolution of density map*, Å | Experimental electron density within cavity |
Experimental integrated density within cavity (electrons) | Inferred water molecules in cavity | Model integrated density within cavity (electrons)† | |||
---|---|---|---|---|---|---|---|---|---|
Min, e/Å3 | Max, e/Å3 | Mean, e/Å3 | rmsd, e/Å3 | ||||||
1 | 45.2 | 1.25 | −0.52 | 4.37 | 0.36 | 0.71 | 16.1 | 2 | 16.8 (2) |
1.50 | −0.61 | 3.75 | 0.36 | 0.66 | 16.4 | ||||
2 | 16.9 | 1.25 | −0.54 | 3.85 | 0.46 | 0.73 | 7.7 | 1 | 8.0 (1) |
1.50 | −0.40 | 3.37 | 0.48 | 0.69 | 8.0 | ||||
3 | 21.4 | 1.25 | −0.94 | 0.91 | −0.04 | 0.35 | −0.8 | 0 | 0.7 (0) |
1.50 | −0.77 | 0.78 | −0.01 | 0.32 | −0.3 | ||||
4 | 133.5 | 1.25 | −0.71 | 1.05 | 0.12 | 0.28 | 16.2 | 1.5 | 3.7 (0) |
1.50 | −0.65 | 0.93 | 0.13 | 0.27 | 17.6 |
*Phasing at 1.50-Å resolution was performed independently from that at 1.25 Å.
†The model calculations were to 1.25-Å resolution based on the structure factors and phases calculated from the refined structure of L99A/M102L. The value in parentheses is the number of water molecules in the cavity included in the model calculation.