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CORRECT.LP

5,522 bytes added, 20:55, 12 October 2018
Details about the error model
cF [196,F23] [209,F432] [210,F4(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 ==
<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 ===
<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 ==
2,307
edits

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