EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02sot077

Report generated Jul 02, 2002; 14:30:57

Unit cell

41356 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p1
a (Angstrom) 11.0968 +/- 0.0004
b (Angstrom) 11.1517 +/- 0.0004
c (Angstrom) 11.9917 +/- 0.0005
alpha (°) 102.2326 +/- 0.0015
beta (°) 95.6879 +/- 0.0016
gamma (°) 92.374 +/- 0.003
Volume (A**3) 1440.14 +/- 0.10
Mosaicity (°) 1.572 +/- 0.003

Data collection

Summary

Total number of images collected 229
Total exposure time 134.7 minutes
Data collection exposure time 133.4 minutes
Data collection wall-clock time 166.9 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 80mA
Crystal to detector distance 30.00 mm

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Used in
scaling
data collection s01f 181 362.0° phi 2.000° 36 seconds Yes
data collection s02f 17  34.0° omega 2.000° 36 seconds Yes
data collection s03f 23  46.0° omega 2.000° 36 seconds Yes
Phi/Chi i01f - i08f 8 10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test    1
Overload or incomplete profile  798
Sigma cutoff  254
High resolution limit   27

Final Data Set

Scale factor 10.00
Number of 'full' reflections    743
Number of 'partial' reflections  52458
Total number of integrated reflections  21444
Total number of unique reflections   6440
Data completeness   97.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    76.9
Average Sigma(I)     3.5
Overall R-merge (linear)   0.051

Crystal Information

Collection Temperature   120 K
Crystal Size  0.16 x 0.12 x 0.06
Crystal Colour  orange
Crystal Shape  block

 
 

SORTAV Absorption correction

Max Transmission Factor
0.98411 
Min Transmission Factor
0.93072 

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, and the Overall R-merge is that before the absorption correction. The SORTAV transmission factors are based on a crude approximation and the expected formula (not always correct!). For more information visit the service web site at: http://www.soton.ac.uk/~xservice/