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Hi Todd,<br>
<br>
This table tells me that the data in P1 doesn't merge very well and
that limits for what is reasonable are maybe set to tight for your case.<br>
Try using the keyword tanh_location=0.11 and see what happens.<br>
<br>
Just looking at the table though, there seem to be a number of options
to be considered:<br>
<br>
P1: one unused symmetry operator present with R value equal 10%. Not a
good sign, sg is too low<br>
P432: ONe operator has an R value of 47%. Not a good sign, sg is too
high<br>
<br>
A couple of flavours of R3.<br>
<br>
<font size="2">| R 3 :h (x+z,y-z,-x+y+z) | 0.148 | 0.148 |
0.256 | 0.103 | <br>
| R 3 :h (-x+y+z,x+z,y-z) | 0.153 | 0.153 | 0.256
| 0.103 | <br>
| R 3 :h (y-z,-x+y+z,x+z) | 0.164 | 0.164 | 0.256
| 0.103 | <br>
| R 3 :R | 0.169 | 0.169 |
0.256 | 0.103 | </font><br>
<br>
>From the last column it is clearly seen that an operator is present
with a R-value equal to 10%, but is not used in the point group. The
point group might be too low.<br>
<br>
The flavours of R32 don't work, as a operator is used that has a high R
value:<br>
<font size="2"><br>
| R 3 2 :h (-x+y+z,x+z,y-z) | 0.484 | 0.489 | 0.109
| 0.103 <br>
| R 3 2 :h (y-z,-x+y+z,x+z) | 0.486 | 0.492 | 0.109
| 0.103 <br>
</font><br>
These options are nice(ish):<br>
<br>
<font size="2">| P 2 3 | 0.134
| 0.169 | 0.478 | 0.478 | |<br>
| P 2 2 2 | 0.109 | 0.110 |
0.481 | 0.478 | |<br>
| P 4 2 2 (b,c,a) | 0.181 | 0.486 |
0.480 | 0.478 | |<br>
</font><br>
Do you have any indication that your data is twinned?<br>
<br>
Peter<br>
<br>
<br>
<br>
<br>
Green, Todd wrote:
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<title>RE: [phenixbb] conversion from h3 to r3 with phenix apps</title>
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<p><font size="2">I'm actually not sure that it's not orthorhombic. I
know looking at the cell lengths and angles makes it very inviting to
the cubic cell and i have been working with that as a possibility. i do
have a real good suspicion that I have a pseudo-cubic cell. I can do
molecular replacement in the cubic space group but am missing some
density that I think should be there. I wanted to do molecular
replacement in the rhombohedral setting and ultimately the lower
symmetry space group too and see if I pick that density up. This is why
I wanted to know how to convert the h3 to r3 setting. the h3 cell is a
nightmare for my computer!<br>
<br>
as a side note not all of the crystals, process in the primitive
lattice, but all process as rhombohedral. That probably means that I
have a two different types of crystals more than anything else, etc etc
etc. cross-xtal averaging is another reason to i wanted to figure out
the setting difference.<br>
<br>
I have previously run one of my datasets processed in p1 thru Xtriage,
it said:<br>
<br>
Exploring higher metric symmetry<br>
<br>
The point group of data as dictated by the space group is P 1<br>
the point group in the niggli setting is P 1<br>
The point group of the lattice is P 4 3 2<br>
A summary of R values for various possible point groups follow.<br>
<br>
------------------------------------------------------------------------------------------------<br>
| Point group | mean R_used | max R_used | mean R_unused
| min R_unused | choice |<br>
------------------------------------------------------------------------------------------------<br>
| P 1 | None | None | 0.362
| 0.103 | <--- |<br>
| P 2 3 | 0.134 | 0.169 | 0.478
| 0.478 | |<br>
| P 4 | 0.152 | 0.488 | 0.377
| 0.164 | |<br>
| C 1 2 1 (z,x+y,-x+y) | 0.489 | 0.489 | 0.337
| 0.103 | |<br>
| P 4 2 2 (c,a,b) | 0.266 | 0.481 | 0.481
| 0.478 | |<br>
| P 1 1 2 | 0.110 | 0.110 | 0.221
| 0.103 | |<br>
| P 2 1 1 | 0.107 | 0.107 | 0.290
| 0.110 | |<br>
| R 3 2 :R | 0.481 | 0.483 | 0.109
| 0.103 | |<br>
| C 1 2 1 (x+y,-x+y,z) | 0.492 | 0.492 | 0.269
| 0.103 | |<br>
| P 2 2 2 | 0.109 | 0.110 | 0.481
| 0.478 | |<br>
| C 2 2 2 (x-y,x+y,z) | 0.190 | 0.478 | 0.339
| 0.103 | |<br>
| P 4 (c,a,b) | 0.454 | 0.476 | 0.272
| 0.110 | |<br>
| C 1 2 1 (x+y,z,x-y) | 0.483 | 0.483 | 0.351
| 0.103 | |<br>
| C 1 2 1 (-x+y,z,x+y) | 0.486 | 0.486 | 0.351
| 0.103 | |<br>
| P 1 2 1 | 0.103 | 0.103 | 0.343
| 0.110 | |<br>
| R 3 2 :h (x+z,y-z,-x+y+z) | 0.488 | 0.492 | 0.109
| 0.103 | |<br>
| P 4 2 2 (b,c,a) | 0.181 | 0.486 | 0.480
| 0.478 | |<br>
| R 3 :h (x+z,y-z,-x+y+z) | 0.148 | 0.148 | 0.256
| 0.103 | |<br>
| C 2 2 2 (z,x-y,x+y) | 0.426 | 0.489 | 0.309
| 0.110 | |<br>
| R 3 2 :h (-x+y+z,x+z,y-z) | 0.484 | 0.489 | 0.109
| 0.103 | |<br>
| C 2 2 2 (-x+y,z,x+y) | 0.386 | 0.486 | 0.327
| 0.110 | |<br>
| P 4 2 2 | 0.243 | 0.492 | 0.386
| 0.169 | |<br>
| R 3 :h (-x+y+z,x+z,y-z) | 0.153 | 0.153 | 0.256
| 0.103 | |<br>
| R 3 :h (y-z,-x+y+z,x+z) | 0.164 | 0.164 | 0.256
| 0.103 | |<br>
| P 4 3 2 | 0.362 | 0.492 | None
| None | |<br>
| C 1 2 1 (x-y,x+y,z) | 0.478 | 0.478 | 0.269
| 0.103 | |<br>
| R 3 2 :h (y-z,-x+y+z,x+z) | 0.486 | 0.492 | 0.109
| 0.103 | |<br>
| R 3 :R | 0.169 | 0.169 | 0.256
| 0.103 | |<br>
| P 4 (b,c,a) | 0.419 | 0.475 | 0.290
| 0.110 | |<br>
| C 1 2 1 (z,x-y,x+y) | 0.481 | 0.481 | 0.337
| 0.103 | |<br>
------------------------------------------------------------------------------------------------<br>
<br>
R_used: mean and maximum R value for symmetry operators *used* in this
point group<br>
R_unused: mean and minimum R value for symmetry operators *not used* in
this point group<br>
The likely point group of the data is: P 1<br>
<br>
Possible space groups in this point groups are:<br>
Unit cell: (375.144, 375.711, 377.723, 90.002, 90.034, 90.094)<br>
Space group: P 1 (No. 1)<br>
<br>
what does this say to you?<br>
<br>
Thanks in advance-<br>
Todd<br>
<br>
<br>
<br>
<br>
-----Original Message-----<br>
From: <a class="moz-txt-link-abbreviated" href="mailto:phenixbb-bounces@phenix-online.org">phenixbb-bounces@phenix-online.org</a> on behalf of Peter Zwart<br>
Sent: Fri 8/10/2007 4:35 PM<br>
To: PHENIX user mailing list<br>
Subject: Re: [phenixbb] conversion from h3 to r3 with phenix apps<br>
<br>
Hi Todd,<br>
<br>
Are you sure this is not cubic? You could run xtriage and find out<br>
relatively easely.<br>
<br>
I suggest you give phenix.xmanip a try for reindexing or try to use the<br>
following one-liner:<br>
<br>
iotbx.reflection_file_converter data.sca<br>
--change-of-basis=to_niggli_cell --sca=niggli.sca<br>
<br>
Cheers<br>
<br>
Peter<br>
<br>
<br>
<br>
Green, Todd wrote:<br>
><br>
> Hello all,<br>
><br>
> I have what i believe to be a rhombohedral crystal that has an<br>
> insanely large cell with the hexagonal setting:<br>
><br>
> 533.026 533.026 652.887 90.000 90.000 120.000<br>
><br>
> and a modestly large cell comparatively with the rhombohedral
setting:<br>
><br>
> 377 377 377 90 90 90<br>
><br>
> I should be able to easily reindex to the smaller cell in scalepack<br>
> but for some reason i'm not getting it to work correctly. Rather
than<br>
> struggle further on a friday afternoon, i figured that i'd give a<br>
> phenix app a try. i assume xtriage can do this, can someone point
me<br>
> in the correct direction?<br>
><br>
> thanks in advance-<br>
> Todd<br>
><br>
>
------------------------------------------------------------------------<br>
><br>
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> <br>
<br>
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