Hello, it's a while since I ran Shelx and I imagine that you are running it through the i2 GUI, which isn't something I've tried yet. Unless it's changed a lot recently, shelx itself accepts the reflection data as h, k, l, F and sigma(F) (HKLF 3) or h, k, l, I and sigma(I) (HKLF 4). Bit rusty on this so details might be wrong. The direct methods it does for finding heavy-atom sites or anomalous scatterers in macromolecules relies on using the differences between FPH and FP, or FPH+ and FPH-, hence the need for a file containing both. In contrast, with small molecule direct methods or macromolecular refinement, the F or I data (with their sigma's) alone are sufficient for the calculations, but probably you knew that already. Best wishes, Jon.C.
Sent from ProtonMail mobile -------- Original Message -------- On 16 Jan 2022, 09:28, Zhichao Jiao < zhichaoj...@iphy.ac.cn> wrote: Dear all: When using Shelx, there are two input file formats(scalepack or mtz) to select. If scalepack format input file is selected, both native data and HA data is in need. But if mtz format input file is selected, only HA data is in need. Why this difference exist ? Is there a difference in the algorithm when using different input formats? Thanks, Jiao Zhichao Jiao Laboratory of Soft Matter Physics Institute of Physics Chinese Academy of Sciences P.O. Box 603, Beijing 100190 Email: zhichaoj...@iphy.ac.cn 2022-01-14 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/ ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
