Hi Bradley,

it's a bug due to insufficient amount of tests exercising this tool. I'm working on the fix.
The second bug here is that when you run

phenix.fetch_pdb --mtz 1eao

it outputs

Model saved to /net/chevy/raid1/afonine/work/tmp/1eao.pdb
Sequence saved to /net/chevy/raid1/afonine/work/tmp/1eao.fa
Structure factors saved to /net/chevy/raid1/afonine/work/tmp/1eao-sf.cif

while the actual output is

1eao.fa
1eao.mtz
1eao.pdb

Meanwhile type

phenix.model_vs_data 1eao.{pdb,mtz} comprehensive=true

which will give you CC(2mFo-DFc, Fc) per atom or per residue (depending on resolution).

Pavel

On 8/20/12 11:42 AM, Bradley Hintze wrote:

Hey Phenix team,

I am trying to get real space correlation measurements for 1eao and ran into a problem.

$ phenix.fetch_pdb --mtz 1eao

$ phenix.real_space_correlation 1eao.pdb 1eao.mtz

Multiple equally suitable arrays of observed xray data found.

Possible choices:

1eao.mtz:FOBS,SIGFOBS

1eao.mtz:F(+),SIGF(+),F(-),SIGF(-)

Please use .labels

to specify an unambiguous substring of the target label.

Looking in the options for phenix.real_space_correlation it is unclear how to specify the labels for the reflection file. Any assistance on this would greatly be appreciated.

Thanks,

Bradley

--

Bradley J. Hintze

Duke University

PhD Candidate

Department of Biochemistry

Please help me raise money for my ride to assist children with disabilities!
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