Distribution of observed spacegroups

Gerard Kleijwegt gerard at rigel.bmc.uu.se
Sat Sep 16 13:18:41 EST 1995


In article <43chq5$plq at nntp3.u.washington.edu>, merritt at u.washington.edu (Ethan A Merritt) writes:
|> A while ago I saw a chart of the frequency of space groups found for
|> protein crystals.  Now I can't find it again.  Does anyone recall where
|> this appeared?
|> 
|> 			thanks,
|> 
|> 				Ethan A Merritt
|> 
|> -----------------------------------------------------------------
|> Dept of Biological Structure            H510 Health Sciences
|> University of Washington SM-20          (206)543-1421
|> Seattle, WA 98195                       merritt at u.washington.edu
|> -----------------------------------------------------------------

if you just want the quick'n'dirty list (i.e., including
all lysozymes, DNA, different names for identical spacegroups, etc.),
the following csh-script generates it from the "crystal.idx"
file (available from the PDB):

--------------------- 8< cut --------------------------------------
#!/bin/csh -f

# get spacegroup frequencies from "crystal.idx"
# gerard kleywegt @ 950916

tail +5 crystal.idx | cut -c61-70 | sed -e 's/ //g' | tee q1 | uniq > q2

set all=`cat q2`
if (-e q3) \rm q3
touch q3

cat > awk.f << 'EOF'
{ if ($1 == f ) n++ }
END { print n }
'EOF'

foreach sp ($all)
  set find=$sp" "
  set nr=`awk -f awk.f n=0 f=$find q1`
  echo $sp "	" $nr >> q3
end

sort +1 -nbr q3

\rm q1 q2 q3 awk.f

exit 0
--------------------- 8< cut --------------------------------------

the result is:

P212121          694
P1       624
P21      398
P3221    282
C2       198
P43212   166
C2221    130
P3121    126
P21212   117
P41212   86
I222     73
P6122    52
R3       46
P41      44
P6       43
P42212   40
P61      37
B2       27
P213     26
P321     23
P43      22
R32      21
P32      18
P6522    18
P6322    17
P65      14
P63      13
P6422    13
F432     12
I422     11
I23      9
I23      9
I4       9
I21      8
I432     8
P31      7
P4212    7
I213     6
P21221   6
P42      6
P1121    5
I4122    4
P22121   4
P3212    4
P4       4
I212121          3
P4132    3
P422     3
P4322    3
P6222    3
C21      2
C222     2
C4212    2
F222     2
F422     2
I4132    2
P3       2
P4232    2
P622     2
P64      2
A2       1
B2212    1
I2       1
I41      1
P2       1
P3112    1
P4122    1


--gerard kleywegt
  uppsala




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