autoPROC - asharff (/home/asharff/scratch/pipedream-tutorials/tutorial4)

autoPROC home page
autoPROC Wiki
autoPROC manual (local copy)

autoPROC 1.3.0 (20190122)

Please cite:

autoPROC	:	Vonrhein, C., Flensburg, C., Keller, P., Sharff, A., Smart, O., Paciorek, W., Womack, T. & Bricogne, G. (2011). Data processing and analysis with the autoPROC toolbox. Acta Cryst. D67, 293-302.
XDS	:	Kabsch, W. (2010). XDS. Acta Cryst. D66, 125-132.
POINTLESS	:	Evans, P.R. (2006). Scaling and assessment of data quality, Acta Cryst. D62, 72-82.
AIMLESS	:	Evans, P.R. & Murshudov, G.N. (2013). How good are my data and what is the resolution?, Acta Cryst. D69, 1204-1214.
CCP4	:	Winn, M.D., Ballard, C.C., Cowtan, K.D. Dodson, E.J., Emsley, P., Evans, P.R., Keegan, R.M., Krissinel, E.B., Leslie, A.G.W., McCoy, A., McNicholas, S.J., Murshudov, G.N., Pannu, N.S., Potterton, E.A., Powell, H.R., Read, R.J., Vagin, A. & Wilson, K.S. (2011). Overview of the CCP4 suite and current developments, Acta. Cryst. D67, 235-242.
STARANISO	:	Tickle, I.J., Flensburg, C., Keller, P., Paciorek, W., Sharff, A., Vonrhein, C., & Bricogne, G. (2018). STARANISO. Cambridge, United Kingdom: Global Phasing Ltd.

Program versions used:

XDS	:	Jan 26, 2018 (BUILT 20180808)
POINTLESS	:	1.11.17
AIMLESS	:	0.7.3
CCP4	:	7.0.067
STARANISO	:	2.2.11 (20190115)

1. Setup

----------------------------------------------------------------------------------------- Host : escher OS : PRETTY_NAME="openSUSE Leap 15.0"
x86_64
4.18.15-1-default User : asharff (group = gphl) Directory : /home/asharff/scratch/pipedream-tutorials/tutorial4 Date : Tue Jan 22 10:11:50 GMT 2019 autoPROC : /public/xtal/Server-nightly-alpha-bdg-linux64 -----------------------------------------------------------------------------------------

Command-line arguments:
-M ReportingInlined -I SMYD2_6cbx/data -ref pipe/6cby-input_nowater.mtz ReversePhi=yes -d process

Setting cell and spacegroup from reference MTZ file to "58.0200 117.0310 64.4440 90.0000 92.5400 90.0000" and "P21"

1.1. Checking input

ID Directory Files Range --------------------------------------------------------------------------------------------------------- x255119 /home/asharff/scratch/pipedream-tutorials/tutorial4/SMYD2_6cbx/data x255119_#####.cbf 0-359

2. Processing dataset

2.1. Indexing

Header information from first image (/home/asharff/scratch/pipedream-tutorials/tutorial4/SMYD2_6cbx/data/x255119_00001.cbf): date = 22 Feb 2016 12:46:13.058 exposure time [seconds] = 0.999 distance [mm] = 320.020 wavelength [A] = 0.979260 Omega-angle (start, end) [degree] = 1.00000 2.00000 Oscillation-angle in Omega [degree] = 1.00000 2-Theta angle [degree] = 0.00000 Beam centre in X [pixel] = 1250.000 Beam centre in Y [pixel] = 1265.000

Using spots from images 1-359

Number of spots found (as a function of image number) (explanation)

Indexing solution with largest number of indexed spots = Lattice01

Click for more information/plots