[phenixbb] question about SAD+MR

crystallogrphy qunwan1 at gmail.com
Fri Jul 24 09:29:28 PDT 2009

Dear all,
I have a Se-Met SAD data which diffracted to 2.8A (peak wavelength). The
space group is P1.
The map from SAD autosol and autobuild still gives crappy map, I can only
see one continous alpha-helix density with all other density fragmented and
difficult to identify. I suppose it is because of high mosaicity (1.5), low
data redundency, and some radiation damage.

 Now I want to use mocular replace (sequence identify ~0.26) plus SAD data
to give better map.
1. The result from MR is shown below and the density is poor as the sole SAD
REMARK Log-Likelihood Gain:   121.374
REMARK  RFZ=3.4 TFZ=100.0 PAK=0 LLG=29 RFZ=3.7 TFZ=5.4 PAK=0 LLG=69 RFZ=6.1
TFZ=4.0 PAK=0 LLG=97 RFZ=5.6 TFZ=5.0 PAK=0 LLG=118 LLG=121
2. I then tried to combine MR model and SAD data set
phenix.autosol seq_file=zntb-sd.seq sites=14 atom_type=Se
data=output-peak.sca sg="P1" cell="44.355 56.687 58.451 61.061 82.013
82.740" resolution=3.0 input_partpdb_file=AutoMR_run_1_/MR.1.pdb

The program failed to run with such error message:
Failed to carry out AutoSol_score_ha_solutions:

[Errno 2] No such file or directory:

I do not know where to get this phaser.mtz.hand.mtz file or how to generate
it. Does anyone know?

Qun Wan
Department of Pharmacology, Case Western Reserve University
10900 Euclid Avenue, Cleveland, OH 44106
email: qunwan1 at gmail.com
lab phone: 216-368-3337
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