EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src154

Report generated Apr 05, 2002; 23:23:59

Unit cell

68062 reflections with 1.02°<theta<21.97° (resolution between 20.00A and 0.95A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p1
a (Angstrom) 10.0338 +/- 0.0009
b (Angstrom) 14.3360 +/- 0.0014
c (Angstrom) 19.671 +/- 0.002
alpha (°) 86.339 +/- 0.004
beta (°) 75.236 +/- 0.005
gamma (°) 69.520 +/- 0.008
Volume (A**3) 2562.1 +/- 0.5
Mosaicity (°) 2.198 +/- 0.005

Data collection

Summary

Total number of images collected 346
Total exposure time 340.5 minutes
Data collection exposure time 337.2 minutes
Data collection wall-clock time 380.7 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50kV 70mA

Scans

Type Name # images Total
Rotation
Per frame
Rotation
Exposure
per frame
Detector
distance
Used in
scaling
cell determination i01f 10  10.0° phi 1.000° 20 seconds 45.00 mm No
data collection s01f 336 168.0° phi 0.500° 60 seconds 30.00 mm Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test  202
Sigma cutoff  770
High resolution limit  694

Final Data Set

Scale factor 10.00
Number of 'full' reflections      0
Number of 'partial' reflections  99125
Total number of integrated reflections   9677
Total number of unique reflections   5742
Data completeness   92.2%
Resolution range 20.00-0.95 A
Theta range 1.02°-21.97°
Average Intensity    56.9
Average Sigma(I)     4.0
Overall R-merge (linear)   0.053

Crystal Information

Collection Temperature   120 K
Crystal Size  0.1 x 0.06 x 0.01
Crystal Colour  orange
Crystal Shape  plate

 
 

SORTAV Absorption correction

Max Transmission Factor
1.14115 
Min Transmission Factor
0.92118 

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/