Figure 2.
Volume of the lattice simulations as a function of time. Volume is plotted as a percentage deviation from the experimental box volume, 46.3Å by 93.4Å by 103.9Å. Line with diamonds: cryosolvated lattice; plain line: water-solvated lattice. Isotropic rescaling of the volume was used to simulate each lattice in the constant pressure ensemble. Comparison of isomorphous streptavidin crystals (see Results: Trajectory stability) gives an estimate of 0.5% for the experimental uncertainty of the box volume. The volume of both simulations takes roughly 40ns to stabilize.