EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src191
Report generated Apr 12, 2002; 15:53:56
Unit cell
69418 reflections with 1.00°<theta<27.48° (resolution between
20.40A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
11.6573 +/- 0.0013 |
| b (Angstrom) |
12.1713 +/- 0.0012 |
| c (Angstrom) |
12.4865 +/- 0.0015 |
| alpha (°) |
86.561 +/- 0.004 |
| beta (°) |
85.943 +/- 0.005 |
| gamma (°) |
77.228 +/- 0.009 |
| Volume (A**3) |
1721.7 +/- 0.3 |
| Mosaicity (°) |
3.776 +/- 0.006 |
Data collection
Summary
| Total number of images collected |
214 |
| Total exposure time |
138.4 minutes |
| Data collection exposure time |
136.7 minutes |
| Data collection wall-clock time |
163.4 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 75mA |
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° |
10 seconds |
45.00 mm |
No |
| data collection |
s01f |
181 |
362.0° phi |
2.000° |
40 seconds |
30.00 mm |
Yes |
| data collection |
s02f |
23 |
46.0° omega |
2.000° |
40 seconds |
30.00 mm |
Yes |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
10 |
| Overload or incomplete profile |
2062 |
| Sigma cutoff |
645 |
| High resolution limit |
125 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
97146 |
| Total number of integrated reflections |
18290 |
| Total number of unique reflections |
6323 |
| Data completeness |
79.9% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
47.6 |
| Average Sigma(I) |
3.8 |
| Overall R-merge (linear) |
0.074 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.18 x 0.12 x 0.06 |
| Crystal Colour |
black |
| Crystal Shape |
prism |
SORTAV Absorption correction
| Max Transmission Factor |
0.93485
|
| Min Transmission Factor |
0.85813
|
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/