Figure 1.
MrGrid web interface showing user input for (a) MTZ file, sequence and space group(s); and (b) search model(s) and RMSD values.
Figure 2.
Typical results interface showing PHASER jobs running on Xgrid, allowing the user to view the results of completed jobs independently of others running.
Table 1.
List of test case proteins extracted from the Protein PDB.
Figure 3.
Graph depicting the linear relationship between the numbers of jobs submitted to the Xgrid and the respective speed up values.
Speed-up is calculated by dividing linear run time by MrGrid total run time. Linear run time is defined as the sum of the run times of all jobs (job1_runtime + job2_runtime + jobN_runtime). MrGrid total run time is defined as the time difference between the start of the first job and the end of the last job (jobN_finish - job1_start). The linear run time is intended to provide an estimation of how long jobs would take to run synchronously on one computer. r2 represents the ‘goodness of fit’ of the linear regression line to the data points. y is the intercept on the y axis.
Table 2.
Summary of MrGrid results for 10 test cases studied.
Table 3.
Specifications of the Xgrid resource utilized during this study.