• User-specified output file: This file contains H, K, L, |F|, Sig(F), |E|, Sig(E) in FORMAT(3I5, 2F9.2, 2F9.3). It can be examined with the View DREAR Results option.
• preDREAR.dat: A control file containing parameter specifications for running the DREAR programs.
• progname.lp: "Line printer" listings created by each of the DREAR programs. Users are advised to examine the normalization statistics output by EVAL (or BAYES) and DIFFE.
• missing.hkl: Lists the Miller indices of unique reflections that were unmeasured (absent from the input file to program SORTAV).
• Three files listing discrepant measurements (if any exist). Refer to the detailed documentation for program SORTAV for more information concerning these files.
  • reject.dat: Measurements rejected before data averaging.
  • twobad.dat: Discordant duplicate measurements.
  • outlier.dat: Statistical outliers in samples of three or more measurements.

The DREAR programs create many intermediate control and reflection files. These files should be removed using the Clean DREAR files option after verifying that normalization has proceeded correctly.

• .dat : The control file for the Fortran program. Contains a summary of all parameter values used for a given job.
• .SnB_ERROR: Contains the text of a message to be displayed if certain error conditions are encountered.
• .SnB_inuse: A file containing a message indicating that SnB is running. It is deleted upon normal job termination. Early termination results if this file is deleted manually or by choosing the Kill option.
• .SnB_inv : Structure invariant relationships for the reflections in the .SnB_ref (see below) file. Can be reused (existing file option: Reflections & Invariants screen).
• .SnB_pdb : Output peaks for the best trial structure in abbreviated Protein Data Bank format.
• .SnB_peak : Output peaks (fractional coordinates x, y, z), peak height, and serial numbers in FORMAT(3F10.6, F10.2, I5) for the best trial structure in a form that can be input to the visualization routine (View Structure).
• .SnB_phase : Output reflections with phases for the best trial structure. This file contains H, K, L, |F|, Sig(F), |E|, Sig(E), phase (in radians) in FORMAT(3I5, 2F9.2, 2F9.3, F9.4)
• .SnB_ref : Reformatted SnB reflection file after application of all cutoffs. This file can be used again if the same set of reflections are desired (Previous SnB File option: Reflections & Invariants screen).
• .SnB_review : A recap of an SnB job.
• .SnB_trace : Final minimal function and other figure-of-merit values for all trial structures, optionally stored for all cycles. The View Sorted Trials option displays the information in this file. If twice baking (E-Fourier recycling) has been requested, this file will contain results for the final Fourier cycle (current best or all trials) as well as the final dual-space cycle. The file contains trial number, cycle number, number of phases used, the constrained minimal function value, crystallographic R, correlation coefficient CC, R-Ratio, and Peak Ratio in FORMAT(3I6, F6.2, 3F5.2, F5.1).

• .SnB_atom : Output atoms from the visualization routine in a form that can be recycled in SnB as a model structure. This file contains fractional coordinates (x, y, z), atom name, residue (type, number, chain) if applicable, scattering factor table number, molecule or fragment identifier, and the peak serial numbers in FORMAT(3F10.6, 2X, A8, 1X, A3, A4, 1X, A, 2I3, I5).
• .SnB_geom : Distances and angles for peaks or atoms as computed by the Check Geometry option. The set of distances involving each peak is followed by the angles having that peak at the vertex. The other two peaks involved in each angle are indicated.
• .SnB_ins : Output atoms from the visualization routine in a form suitable for input to SHELXL for least-squares refinement. Where possible, appropriate header records are included.
• .SnB_vis : A file used by the visualization routine. It contains symmetry and orthogonalization information needed to draw the display as well as a peak connection table.