EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01sot198
Report generated Jan 16, 2002; 16:20:48
Unit cell
19752 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) |
8.1662 +/- 0.0007 |
| b (Angstrom) |
12.0930 +/- 0.0010 |
| c (Angstrom) |
14.3524 +/- 0.0014 |
| alpha (°) |
89.994 +/- 0.003 |
| beta (°) |
90.042 +/- 0.003 |
| gamma (°) |
70.410 +/- 0.004 |
| Volume (A**3) |
1335.3 +/- 0.2 |
| Mosaicity (°) |
1.363 +/- 0.006 |
Data collection
Summary
| Total number of images collected |
207 |
| Total exposure time |
87.8 minutes |
| Data collection exposure time |
86.1 minutes |
| Data collection wall-clock time |
111.1 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 90mA |
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° |
26 seconds |
30.00 mm |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
26 seconds |
30.00 mm |
Yes |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
58 |
| Overload or incomplete profile |
953 |
| Sigma cutoff |
83 |
| High resolution limit |
227 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1040 |
| Number of 'partial' reflections |
40719 |
| Total number of integrated reflections |
16961 |
| Total number of unique reflections |
5748 |
| Data completeness |
94.8% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
14.9 |
| Average Sigma(I) |
2.4 |
| Overall R-merge (linear) |
0.107 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.16 x 0.14 x 0.05 |
| Crystal Colour |
COLOURLESS |
| Crystal Shape |
BLOCK |
SORTAV Absorption correction
| Max Transmission Factor |
0.86710
|
| Min Transmission Factor |
0.82176
|
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/