EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src143

Report generated May 04, 2000; 17:05:13

Unit cell

10709 reflections with 1.00<theta<27.48 degrees were used for unit cell refinement
 
 
Symmetry used
in scalepack		 c2
a (Angstrom) 10.2229 +/- 0.0002
b (Angstrom) 17.348 +/- 0.0003
c (Angstrom) 19.4747 +/- 0.0003
alpha (degrees) 90.000
beta (degrees) 94.7297 +/- 0.0009
gamma (degrees) 90.000
Mosaicity (degrees) 0.386

Data collection

Summary

Total number of images collected 180
Total exposure time 59.0 minutes
Data collection exposure time 57.3 minutes
Data collection wall-clock time 79.8 minutes

Experimental Conditions

Wavelength (Angstrom) 0.71073
High voltage (kV) 50
Tube current (mA) 90

Scans

Type Name # images Total
Rotation		 Per frame
Rotation		 Exposure
per frame		 Used in
scaling
cell determination i01f 10  10.0° phi 1.0 10 seconds No
data collection s01f 47  94.0° omega 2.0 20 seconds Yes
data collection s02f 23  46.0° omega 2.0 20 seconds Yes
data collection s03f 51 102.0° omega 2.0 20 seconds Yes
data collection s04f 49  98.0° omega 2.0 20 seconds Yes

Scaling

Deleted observations

Overload or incomplete profile  203
Sigma cutoff   48
High resolution limit   26

Final Data Set

Scale factor range 10.00-10.00
Number of 'full' reflections  15527
Number of 'partial' reflections  13329
Total number of integrated reflections  21593
Total number of unique reflections   4052
Data completeness   99.8%
Resolution range 20.40-0.77 A
Overall R-merge (square)   0.067

 

Crystal Information

Collection Temperature 150 K
Crystal Size  0.25 x 0.25 x 0.25
Crystal Colour  Colourless
Crystal Shape  Prism
N.B. The scaling summary is redundant as outliers are treated during the absorption correction using SORTAV.
The quoted data completeness is for the stated resolution ranges
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