RapiData2011

Content:

• Introduction
• c3_x29
• RS23_3

Introduction

These notes are for SHARP/autoSHARP tutorials held at the RapiData 2011 workshop at Brookhaven/NSLS.

c3_x29

Some example data is available in the data-read-only directories (see details here). The data was processed using autoPROC with the following command (after copying the images for the 3_4 dataset into a new directory):

% process -d 01 | tee 01.lis

giving dataset

/img10/data1/pxuser/RDtutorials/RDplay/sharp/autoPROC_c3_x29_01_3_4_scala.sca

with the following stats:

    Summary data for   Project: Test Crystal: A Dataset: 0.97920

                                              Overall  InnerShell  OuterShell
     Low resolution limit                      92.939      92.939       2.365
     High resolution limit                      2.357      10.933       2.357


     Rmerge                                     0.097       0.071       0.627
     Ranom                                      0.078       0.043       0.569
     Rmeas (within I+/I-)                       0.090       0.050       0.660
     Rmeas (all I+ & I-)                        0.104       0.076       0.672
     Rpim  (within I+/I-)                       0.046       0.026       0.334
     Rpim  (all I+ & I-)                        0.038       0.028       0.243
     Total number of observations              340376        3271        3381
     Total number unique                        45428         471         445
     Mean(I)/sd(I)                               15.9        32.3         3.1
     Completeness                               100.0        97.3        99.8
     Multiplicity                                 7.5         6.9         7.6


     Anomalous completeness                      99.9        97.6        99.8
     Anomalous multiplicity                       3.8         3.7         3.8

RS23_3

The data was processed using autoPROC with the following command (after copying the images for the RS23_x25/3 dataset into a new directory):

% process -d 01 dist=500 | tee 01.lis

(the distance currently needs to be set explicitly, since it is expected to be in m in the header, whereas those images contain the distance in mm). This results in a dataset

/img10/data1/pxuser/RDtutorials/RDplay/sharp/autoPROC_RS23_x25_02_scala.sca

with the following stats:

   Summary data for   Project: Test Crystal: A Dataset: 1.00000

                                              Overall  InnerShell  OuterShell
     Low resolution limit                     115.581     115.581       2.347
     High resolution limit                      2.339      10.854       2.339


     Rmerge                                     0.050       0.030       0.488
     Ranom                                      0.043       0.022       0.442
     Rmeas (within I+/I-)                       0.058       0.029       0.595
     Rmeas (all I+ & I-)                        0.058       0.036       0.587
     Rpim  (within I+/I-)                       0.039       0.019       0.395
     Rpim  (all I+ & I-)                        0.030       0.019       0.320
     Total number of observations              275735        2769        1950
     Total number unique                        77286         799         676
     Mean(I)/sd(I)                               16.6        36.8         2.0
     Completeness                                98.7        95.6        87.7
     Multiplicity                                 3.6         3.5         2.9


     Anomalous completeness                      89.3        85.4        68.0
     Anomalous multiplicity                       1.9         1.9         1.7

• autoPROC detects the two lattices (split roughly 60/40, so one slightly stronger than the other) and processes the main one (see above)