EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02sot033
Report generated Apr 05, 2002; 16:13:50
Unit cell
8192 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) |
9.4824 +/- 0.0002 |
| b (Angstrom) |
22.6655 +/- 0.0006 |
| c (Angstrom) |
10.0368 +/- 0.0003 |
| alpha (°) |
90.000 |
| beta (°) |
116.1401 +/- 0.0013 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1936.51 +/- 0.09 |
| Mosaicity (°) |
0.567 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
134 |
| Total exposure time |
22.1 minutes |
| Data collection exposure time |
21.4 minutes |
| Data collection wall-clock time |
36.9 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 55mA |
| 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 |
126 |
252.0° phi |
2.000° |
10 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
5 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
284 |
| Sigma cutoff |
25 |
| High resolution limit |
2 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1816 |
| Number of 'partial' reflections |
16945 |
| Total number of integrated reflections |
12401 |
| Total number of unique reflections |
4463 |
| Data completeness |
97.4% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
63.1 |
| Average Sigma(I) |
3.0 |
| Overall R-merge (linear) |
0.082 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.34 x 0.18 x 0.1 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
1.12167
|
| Min Transmission Factor |
0.86480
|
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/