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[ccp4bb]: find_ncs

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Interpreting find_ncs

Does anyone use this program?

I always get lost trying to fathom what it tells me.

I fairly certain I am looking for a three fold ncs axis in C2221

I will find it by eye on the graphics but I thought I should learn to do it
automagically. Ironic that it has taken much longer to do this way than by hand.


Is this match #7 a 6 fold axis? If so why does 1 map to 14 and 14 to 1?  Is not
this a characteristic of a 2-fold. I cannot have a 6 fold axis but is this an
interaction of crystallographic 2-fold with a ncs 3-fold? (I see the 2-fold is
match #9). It looks like match #12 is the 3-fold but why does 1 match 6 and 6
match 1?

I have poured over the manual, its clear what a 2-fold looks like and the
authors web site is down.  So any help gratefully received.

Best
Jim


MATCH # 7 with matching pairs 10
  21 389  85 119 257 417 213 225 307 321
 448 300 288 256  78  14 352 106 414 206
 Real match pairs 10
   1  13   3   4   9  14   7   8  10  11
  14  10   9   8   3   1  11   4  13   7
 NCS matrix: 
   0.43929  -0.86093  -0.25655
   0.86093   0.48502  -0.15346
   0.25655  -0.15346   0.95427
   4.70989 -17.29215  84.45421
 RMS of this NCS:  0.405801982
 Polar angles: psi1, phi1,kappa1 -- psi2,phi2,kappa2
          163.41   90.00   63.94           16.59  -90.00  -63.94
 Screwing along the axis   -85.88 Angstrom

MATCH # 10 with matching pairs 9
   1 307  65 115 145 177 209 321 385
 177 385 145 225  65   1 321 209 307
 Real match pairs 9
   1  10   3   4   5   6   7  11  13
   6  13   5   8   3   1  11   7  10
 NCS matrix: 
   0.46244  -0.85036  -0.25106
  -0.85042  -0.50550   0.14576
  -0.25086   0.14610  -0.95693
  42.53104  48.22172  84.64629
 RMS of this NCS:  0.508555889
 Polar angles: psi1, phi1,kappa1 -- psi2,phi2,kappa2
           81.56  149.82  179.98           98.44  -30.18 -179.98
 Screwing along the axis     0.03 Angstrom

MATCH # 12 with matching pairs 10
  17  49 257 115 145 161 193 449 385 337
 177 401 129 465 273   1 321 101  33 209
 Real match pairs 10
   1   2   9   4   5   6   7  15  13  11
   6  13   5  15   9   1  11   4   2   7
 NCS matrix: 
  -0.45038  -0.85787   0.24743
   0.85787  -0.49259  -0.14635
   0.24743   0.14635   0.95779
 -42.69761  47.79170   7.34895
 RMS of this NCS:  0.391739368
 Polar angles: psi1, phi1,kappa1 -- psi2,phi2,kappa2
          170.32  180.00  119.51            9.68    0.00 -119.51
 Screwing along the axis    -0.06 Angstrom

James H. Naismith                | Research mailto:naismith@st-and.ac.uk
Professor of Chemical Biology    | Teaching mailto:jhn@st-and.ac.uk
BBSRC Career Development Fellow  |
Centre for Biomolecular Sciences | Office: 1334-463792 (24 hr)
The North Haugh                  | Fax   : 1334-467229
The University                   | Lab   : 1334-467245
St. Andrews                      | In UK     add  0 to start of number
Fife Scotland, U.K., KY16 9ST    | www     http://speedy.st-and.ac.uk/