Title:__________________________________________________    Date: _________________

PDB file:_______________  Reference: ____________________________  Symmetry:_______
 

Resolution range:______  - ______     Sigma cutoff:______    # Unique relections:_________

R-factor:__________   R-free:_________   Test set size:________ % count:______________

Temperature:______ pH:_____________   Refinement program:_______________________

Fobs(max): _____________________ Fobs(min): ___________________________________
 

Parameter files	Topology files

Alternative conformations

Residue	Occupancy	Residue	Occupancy	Residue	Occupancy

Added hydrogen atoms

Atom	Residue	Atom	Residue

Quantum system:

Radius 1 = 1000 Å;    Radius 2 = 0 Å;    No exluded or included residues;    Basis set: 6

Atoms in system 1: __________  Atoms in system 2 = 3: __________  Charge(QC): ____

Basis set: ____________  DFT functional: ____________  # Basis functions:  _________

R-free:__________  R-factor:_________ (in mmrun2)   R-free (bindividual1):_________
 

Specify violations:
 
 
 

Changes needed: