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cF [196,F23] [209,F432] [210,F4(1)32] | cF [196,F23] [209,F432] [210,F4(1)32] | ||
cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] | cI [197,I23] [199,I2(1)3] [211,I432] [214,I4(1)32] | ||
== Cell parameter refinement == | |||
This may look like | |||
<pre> | |||
****************************************************************************** | |||
REFINEMENT OF DIFFRACTION PARAMETERS USING ALL IMAGES | |||
****************************************************************************** | |||
REFINED VALUES OF DIFFRACTION PARAMETERS DERIVED FROM 197690 INDEXED SPOTS | |||
REFINED PARAMETERS: POSITION BEAM AXIS ORIENTATION CELL | |||
STANDARD DEVIATION OF SPOT POSITION (PIXELS) 0.50 | |||
STANDARD DEVIATION OF SPINDLE POSITION (DEGREES) 0.03 | |||
SPACE GROUP NUMBER 199 | |||
UNIT CELL PARAMETERS 77.443 77.443 77.443 90.000 90.000 90.000 | |||
E.S.D. OF CELL PARAMETERS 1.8E-02 1.8E-02 1.8E-02 0.0E+00 0.0E+00 0.0E+00 | |||
REC. CELL PARAMETERS 0.012913 0.012913 0.012913 90.000 90.000 90.000 | |||
COORDINATES OF UNIT CELL A-AXIS 45.490 47.263 -41.162 | |||
COORDINATES OF UNIT CELL B-AXIS -45.887 59.759 17.904 | |||
COORDINATES OF UNIT CELL C-AXIS 42.690 13.873 63.107 | |||
CRYSTAL MOSAICITY (DEGREES) 0.048 | |||
LAB COORDINATES OF ROTATION AXIS 0.999999 0.001525 -0.000039 | |||
DIRECT BEAM COORDINATES (REC. ANGSTROEM) -0.003439 0.001125 0.999994 | |||
DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM 2299.53 2261.76 | |||
DETECTOR ORIGIN (PIXELS) AT 2308.69 2258.76 | |||
CRYSTAL TO DETECTOR DISTANCE (mm) 199.65 | |||
LAB COORDINATES OF DETECTOR X-AXIS 1.000000 0.000000 0.000000 | |||
LAB COORDINATES OF DETECTOR Y-AXIS 0.000000 1.000000 0.000000 | |||
THE DATA COLLECTION STATISTICS REPORTED BELOW ASSUMES: | |||
SPACE_GROUP_NUMBER= 199 | |||
UNIT_CELL_CONSTANTS= 77.44 77.44 77.44 90.000 90.000 90.000 | |||
</pre> | |||
== Scaling information == | == Scaling information == | ||
<pre> | |||
****************************************************************************** | |||
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & RESOLUTION | |||
****************************************************************************** | |||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | |||
OUTPUT FILE: XDS_ASCII.HKL | |||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | |||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 40 | |||
DEGREES OF FREEDOM OF CHI^2 FIT 2649.6 | |||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.557 | |||
NUMBER OF CYCLES CARRIED OUT 3 | |||
CORRECTION FACTORS for visual inspection by XDS-Viewer DECAY.cbf | |||
XMIN= 0.2 XMAX= 99.7 NXBIN= 2 | |||
YMIN= 0.00100 YMAX= 0.50246 NYBIN= 20 | |||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 4832 | |||
****************************************************************************** | |||
CORRECTION FACTORS AS FUNCTION OF X (fast) & Y(slow) IN THE DETECTOR PLANE | |||
****************************************************************************** | |||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | |||
OUTPUT FILE: XDS_ASCII.HKL | |||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | |||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 90 | |||
DEGREES OF FREEDOM OF CHI^2 FIT 2640.3 | |||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.456 | |||
NUMBER OF CYCLES CARRIED OUT 4 | |||
CORRECTION FACTORS for visual inspection by XDS-Viewer MODPIX.cbf | |||
XMIN= 232.6 XMAX= 3623.4 NXBIN= 9 | |||
YMIN= 313.3 YMAX= 4064.2 NYBIN= 10 | |||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 4832 | |||
****************************************************************************** | |||
CORRECTION FACTORS AS FUNCTION OF IMAGE NUMBER & DETECTOR SURFACE POSITION | |||
****************************************************************************** | |||
RECIPROCAL CORRECTION FACTORS FOR INPUT DATA SETS MERGED TO | |||
OUTPUT FILE: XDS_ASCII.HKL | |||
THE CALCULATIONS ASSUME FRIEDEL'S_LAW= TRUE | |||
TOTAL NUMBER OF CORRECTION FACTORS DEFINED 26 | |||
DEGREES OF FREEDOM OF CHI^2 FIT 2652.0 | |||
CHI^2-VALUE OF FIT OF CORRECTION FACTORS 1.418 | |||
NUMBER OF CYCLES CARRIED OUT 3 | |||
CORRECTION FACTORS for visual inspection by XDS-Viewer ABSORP.cbf | |||
XMIN= 0.2 XMAX= 99.7 NXBIN= 2 | |||
DETECTOR_SURFACE_POSITION= 1928 2189 | |||
DETECTOR_SURFACE_POSITION= 2504 2826 | |||
DETECTOR_SURFACE_POSITION= 1352 2826 | |||
DETECTOR_SURFACE_POSITION= 1352 1552 | |||
DETECTOR_SURFACE_POSITION= 2504 1552 | |||
DETECTOR_SURFACE_POSITION= 3231 2786 | |||
DETECTOR_SURFACE_POSITION= 2468 3630 | |||
DETECTOR_SURFACE_POSITION= 1388 3630 | |||
DETECTOR_SURFACE_POSITION= 625 2786 | |||
DETECTOR_SURFACE_POSITION= 625 1592 | |||
DETECTOR_SURFACE_POSITION= 1388 747 | |||
DETECTOR_SURFACE_POSITION= 2468 747 | |||
DETECTOR_SURFACE_POSITION= 3231 1592 | |||
NUMBER OF REFLECTIONS USED FOR DETERMINING CORRECTION FACTORS 4832 | |||
</pre> | |||
=== Details about the error model === | === Details about the error model === | ||
<pre> | |||
****************************************************************************** | |||
CORRECTION PARAMETERS FOR THE STANDARD ERROR OF REFLECTION INTENSITIES | |||
****************************************************************************** | |||
The variance v0(I) of the intensity I obtained from counting statistics is | |||
replaced by v(I)=a*(v0(I)+b*I^2). The model parameters a, b are chosen to | |||
minimize the discrepancies between v(I) and the variance estimated from | |||
sample statistics of symmetry related reflections. This model implicates | |||
an asymptotic limit ISa=1/SQRT(a*b) for the highest I/Sigma(I) that the | |||
experimental setup can produce (Diederichs (2010) Acta Cryst D66, 733-740). | |||
a b ISa | |||
1.042E+00 2.177E-04 66.41 | |||
</pre> | |||
== Statistics of reflections == | == Statistics of reflections == | ||