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Hello
After a helpful hand (on a Sunday !!) from Dr. Fei Long I installed
BALBES 1.0.0 in my Ubuntu Linux machine and in order to try it, I ran
the same job I had previously ran in the WWW Server.
Surprisingly the results were worse in my local BALBES.
Results from the WWW:
BALBES Version is 1.0.0.May_16_2009
JOB FOR STARTS AT Tue Jun 9 12:17:31 2009
#############################################################
| Please cite the following paper in any publication |
| arising from use of BALBES: |
| F.Long, A.Vagin, P.Young and G.N.Murshudov |
| "BALBES: a Molecular Replacement Pipeline" |
| Acta Cryst. D64 125-132(2008) |
#############################################################
You have provide 2 sequences in the input sequence file
number of amino acids in the sequence 1 is 65
number of amino acids in the sequence 2 is 146
#-----------------------------------------------------------#
# Structure Factor Data Analysis #
#-----------------------------------------------------------#
Information about the structure to be solved
|------------------------------------------|
| SPACE GROUP | I 41 2 2 |
|----------------|-------------------------|
| CELL LENGTH | 130.050 130.050 70.190 |
|----------------|-------------------------|
| CELL ANGLE | 90.000 90.000 90.000 |
|----------------|-------------------------|
| RESOLUTIN_MAX | 1.95 |
|----------------|-------------------------|
| RESOLUTIN_MIN | 32.79 |
|----------------|-------------------------|
| DATA_COMPL | 99.86% |
|----------------|-------------------------|
| PSEUDO_TRANS | not detected |
|----------------|-------------------------|
| ALPHA_TWIN | not detected |
|----------------|-------------------------|
?
The best Q after all model calculations is 0.7060
SOLUTION SUMMARY
#-------------------------------------------------------------------------------------------#
# A structure is suggested by
BALBES #
# Its probability to be a solution is
99.0% #
#-------------------------------------------------------------------------------------------#
The solution model index is as1m1
|-------------------------------------------------------------------------------------------|
| ITS PDB FILE |
results/refmac_final_result.pdb |
|-------------------------------------------------------------------------------------------|
| ITS MTZ FILE |
results/refmac_final_result.mtz |
|-------------------------------------------------------------------------------------------|
| R_ini/R_fin | 0.5130/0.3820 |
Rfree_ini/Rfree_fin | 0.4920/0.4070 |
Results from local BALBES:
BALBES Version is 1.0.0.Jun_1_2009
JOB FOR STARTS AT Sun Jun 28 22:51:50 2009
#############################################################
| Please cite the following paper in any publication |
| arising from use of BALBES: |
| F.Long, A.Vagin, P.Young and G.N.Murshudov |
| "BALBES: a Molecular Replacement Pipeline" |
| Acta Cryst. D64 125-132(2008) |
#############################################################
You have provide 2 sequences in the input sequence file
number of amino acids in the sequence 1 is 65
number of amino acids in the sequence 2 is 146
#-----------------------------------------------------------#
# Structure Factor Data Analysis #
#-----------------------------------------------------------#
Information about the structure to be solved
|------------------------------------------|
| SPACE GROUP | I 41 2 2 |
|----------------|-------------------------|
| CELL LENGTH | 130.050 130.050 70.190 |
|----------------|-------------------------|
| CELL ANGLE | 90.000 90.000 90.000 |
|----------------|-------------------------|
| RESOLUTIN_MAX | 1.95 |
|----------------|-------------------------|
| RESOLUTIN_MIN | 32.79 |
|----------------|-------------------------|
| DATA_COMPL | 99.86% |
|----------------|-------------------------|
| PSEUDO_TRANS | not detected |
|----------------|-------------------------|
| ALPHA_TWIN | not detected |
|----------------|-------------------------|
?
The best Q after all model calculations is 0.4785
SOLUTION SUMMARY
#-------------------------------------------------------------------------------------------#
# A structure is suggested by
BALBES #
# Its probability to be a solution is
62.46% #
#-------------------------------------------------------------------------------------------#
The solution model index is sq1st2m1
|-------------------------------------------------------------------------------------------|
| ITS PDB FILE |
results/refmac_final_result.pdb |
|-------------------------------------------------------------------------------------------|
| ITS MTZ FILE |
results/refmac_final_result.mtz |
|-------------------------------------------------------------------------------------------|
| R_ini/R_fin | 0.5520/0.5130 |
Rfree_ini/Rfree_fin | 0.5480/0.5190 |
|-------------------------------------------------------------------------------------------|
As expected the maps in Coot are a lot worse and also the model is
much more incomplete.
Any ideas?
Victor Alves
______________________________
VICTOR DIOGO ALVES, DVM PhD
Professor Auxiliar
Faculdade de Medicina Veterinária
UTL - Lisboa
__________________________
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