Hi Derek,

did you really collected anomalous neutron data? I doubt. Then how you ended up having anomalous data set for your neutron observations: FO,SIGFO,DANO,SIGDANO,ISYM ?

By default phenix.refine will always take anomalous data set if there is a choice anomalous versus non-anomalous. This is because anomalous data is a) richer source of information, and b) less manipulated compared to non-anomalous Fmean=(F+ + F-)/2 or Imean=(I+ + I-)/2.

In refinement Bijvoet mates F+ and F- are counted as two reflections, not one. So don't get surprised to see "doubled" number of reflections. It's not really doubled, it's what you actually have.

All in all, if you don't have anomalous data make sure your inputs files do not have spurious (anomalous) arrays: phenix.refine can't read your mind to see what you have done in your diffraction experiment - it's beyond the scope of what it's supposed to do!

All the best,
Pavel

On 5/29/13 4:18 AM, Derek Logan wrote:

Hi,

I'm doing a joint X-ray neutron refinement in Phenix and have run into some behaviour that puzzles me. I had not been paying any attention to the use or non-use of anomalous signal in the neutron dataset, as

This is what I get if I let phenix.refine itself decide whether or not to use anomalous data:

================================= Neutron data ================================

F-obs:

neutron.mtz:FO,SIGFO,DANO,SIGDANO,ISYM

Miller array info: neutron.mtz:FO,SIGFO,DANO,SIGDANO,ISYM

Observation type: xray.reconstructed_amplitude

Type of data: double, size=16672

Type of sigmas: double, size=16672

Number of Miller indices: 16672

Anomalous flag: True

Unit cell: (removed)

Space group: P 21 21 21 (No. 19)

Systematic absences: 0

Centric reflections: 1258

Resolution range: 29.22 1.89826

Completeness in resolution range: 0.785008

Completeness with d_max=infinity: 0.78486

Bijvoet pairs: 6832

Lone Bijvoet mates: 1750

Anomalous signal: 0.0876

Number of F-obs in resolution range: 16672

Number of F-obs<0 (these reflections will be rejected): 0

Number of F-obs=0 (these reflections will be used in refinement): 0

Refinement resolution range: d_max = 29.2200

d_min = 1.8983

and this is what I get if I forcibly switch off use of anomalous data in the phenix.refine GUI:

================================= Neutron data ================================

F-obs:

neutron.mtz:FO,SIGFO,DANO,SIGDANO,ISYM

Miller array info: neutron.mtz:FO,SIGFO,DANO,SIGDANO,ISYM

Observation type: xray.reconstructed_amplitude

Type of data: double, size=16672

Type of sigmas: double, size=16672

Number of Miller indices: 16672

Anomalous flag: True

Unit cell: (removed)

Space group: P 21 21 21 (No. 19)

Systematic absences: 0

Centric reflections: 1258

Resolution range: 29.22 1.89826

Completeness in resolution range: 0.785008

Completeness with d_max=infinity: 0.78486

Bijvoet pairs: 6832

Lone Bijvoet mates: 1750

Anomalous signal: 0.0876

force_anomalous_flag_to_be_equal_to=False

Reducing data to non-anomalous array.

R-linear = sum(abs(data - mean(data))) / sum(abs(data))

R-square = sum((data - mean(data))**2) / sum(data**2)

In these sums single measurements are excluded.

Redundancy Mean Mean

Min Max Mean R-linear R-square

unused: - 29.2234

bin 1: 29.2234 - 4.0863 1 2 1.699 0.0240 0.0011

bin 2: 4.0863 - 3.2448 1 2 1.793 0.0302 0.0022

bin 3: 3.2448 - 2.8350 1 2 1.800 0.0417 0.0041

bin 4: 2.8350 - 2.5760 1 2 1.764 0.0486 0.0054

bin 5: 2.5760 - 2.3914 1 2 1.745 0.0505 0.0051

bin 6: 2.3914 - 2.2505 1 2 1.717 0.0513 0.0051

bin 7: 2.2505 - 2.1378 1 2 1.658 0.0533 0.0056

bin 8: 2.1378 - 2.0448 1 2 1.614 0.0611 0.0074

bin 9: 2.0448 - 1.9661 1 2 1.575 0.0634 0.0075

bin 10: 1.9661 - 1.8983 1 2 1.485 0.0736 0.0097

unused: 1.8983 -

Fobs statistics after all cutoffs applied:

Miller array info: None

Observation type: xray.amplitude

Type of data: double, size=9840

Type of sigmas: double, size=9840

Number of Miller indices: 9840

Anomalous flag: False

Unit cell: (removed)

Space group: P 21 21 21 (No. 19)

Systematic absences: 0

Centric reflections: 1258

Resolution range: 29.22 1.89826

Completeness in resolution range: 0.855801

Completeness with d_max=infinity: 0.855503

What's going on here? If I let phenix.refine decide automatically, it looks like it's reading in F+ and F- separately and regarding them as independent in the refinement. If I force "no anomalous" it merges them. However I can't work out whether in either case it has actually read FOBS instead of the Friedel mates. According to the SCALA manual the I+ and I- columns will always be written out even if the keyword ANOMALOUS OFF is used, so this is a potential pitfall for many. In addition, phenix.refine seems to identify the neutron data first as xray.reconstructed_amplitude then as xray.amplitude even though the data are explicitly defined as neutron data in the GUI.

I can send more information if required!

Thanks

Derek

________________________________________________________________________
Derek Logan tel: +46 46 222 1443
Associate Professor mob: +46 76 8585 707
Dept. of Biochemistry and Structural Biology www.cmps.lu.se
Centre for Molecular Protein Science www.maxlab.lu.se/node/307
Lund University, Box 124, 221 00 Lund, Sweden www.saromics.com
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