EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src212
Report generated Apr 21, 2002; 13:29:01
Unit cell
54278 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) |
8.4774 +/- 0.0010 |
| b (Angstrom) |
12.8537 +/- 0.0012 |
| c (Angstrom) |
17.831 +/- 0.002 |
| alpha (°) |
94.064 +/- 0.003 |
| beta (°) |
89.908 +/- 0.003 |
| gamma (°) |
90.043 +/- 0.009 |
| Volume (A**3) |
1938.1 +/- 0.4 |
| Mosaicity (°) |
1.845 +/- 0.006 |
Data collection
Summary
| Total number of images collected |
516 |
| Total exposure time |
11.5 hours |
| Data collection exposure time |
11.3 hours |
| Data collection wall-clock time |
12.5 hours |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 90mA |
| Crystal to detector distance |
35.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
363 |
363.0° phi |
1.000° |
80 seconds |
Yes |
| data collection |
s02f |
54 |
54.0° omega |
1.000° |
80 seconds |
Yes |
| data collection |
s03f |
57 |
57.0° omega |
1.000° |
80 seconds |
Yes |
| data collection |
s04f |
34 |
34.0° omega |
1.000° |
80 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
60 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
5554 |
| Overload or incomplete profile |
1254 |
| Sigma cutoff |
404 |
| High resolution limit |
1050 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
83 |
| Number of 'partial' reflections |
103013 |
| Total number of integrated reflections |
16637 |
| Total number of unique reflections |
6828 |
| Data completeness |
78.8% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
4.7 |
| Average Sigma(I) |
1.9 |
| Overall R-merge (linear) |
0.181 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.05 x 0.03 x 0.01 |
| Crystal Colour |
Orange |
| Crystal Shape |
Blade |
SORTAV Absorption correction
| Max Transmission Factor |
1.01322
|
| Min Transmission Factor |
0.95619
|
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/