EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/03src0526
Report generated Aug 15, 2003; 11:35:51
Unit cell
5159 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
c2 |
| a (Angstrom) |
16.7083 +/- 0.0012 |
| b (Angstrom) |
6.9928 +/- 0.0005 |
| c (Angstrom) |
11.3652 +/- 0.0008 |
| alpha (°) |
90.000 |
| beta (°) |
123.721 +/- 0.003 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1104.47 +/- 0.14 |
| Mosaicity (°) |
0.625 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
287 |
| Total exposure time |
141.9 minutes |
| Data collection exposure time |
140.5 minutes |
| Data collection wall-clock time |
165.7 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Crystal to detector distance |
45.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
144 |
288.0° phi |
2.000° |
30 seconds |
Yes |
| data collection |
s02f |
67 |
134.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s03f |
68 |
136.0° omega |
2.000° |
30 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
2 |
| Overload or incomplete profile |
222 |
| High resolution limit |
5 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4036 |
| Number of 'partial' reflections |
2796 |
| Total number of integrated reflections |
6564 |
| Total number of unique reflections |
1374 |
| Data completeness |
99.9% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
60.4 |
| Average Sigma(I) |
2.0 |
| Overall R-merge (linear) |
0.055 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.2 x 0.15 x 0.1 |
| Crystal Colour |
Colourless
|
| Crystal Shape |
Prism
|
SORTAV Absorption correction
| Max Transmission Factor |
0.99831
|
| Min Transmission Factor |
0.95682
|
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/