EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src302

Report generated Aug 01, 2000; 13:00:06

Unit cell

21051 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement
 
 
Symmetry used
in scalepack
p2
a (Angstrom) 7.97970 +/- 0.00010
b (Angstrom) 16.1834 +/- 0.0002
c (Angstrom) 21.5337 +/- 0.0003
alpha (°) 90.000
beta (°) 90.4090 +/- 0.0007
gamma (°) 90.000
Volume (A**3) 2780.76 +/- 0.06
Mosaicity (°) 0.4170 +/- 0.0010

Data collection

Summary

Total number of images collected 203
Total exposure time 50.8 minutes
Data collection exposure time 49.4 minutes
Data collection wall-clock time 73.0 minutes

Experimental Conditions

Wavelength 0.71073 A
Generator setting 50.00kV 70.00mA
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 72 108.0° omega 1.500° 15 seconds Yes
data collection s02f 68 102.0° omega 1.500° 15 seconds Yes
data collection s03f 55  82.5° omega 1.500° 15 seconds Yes

Final Data Set

Scale factor 10.00
Number of 'full' reflections  17844
Number of 'partial' reflections  26193
Total number of integrated reflections  29307
Total number of unique reflections   6596
Data completeness   99.7%
Resolution range 7.00-0.77 A
Theta range 2.91°-27.48°
Average Intensity    40.0
Average Sigma(I)     2.0
Overall R-merge (linear)   0.062

Crystal Information

Collection Temperature    150 K
Crystal Size    0.04  x  0.044  x  0.32  
Crystal Colour    Yellow
Crystal Shape    Needle

SORTAV Absorption correction Summary

R(merge) on F2
Before
After
R
0.071 
0.061 
Rw
0.095 
0.085 
Max Transmission Factor
0.817E+00 
Min Transmission Factor
0.716E+00 

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/