EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01sot119
Report generated Aug 30, 2001; 11:24:32
Unit cell
11767 reflections with 1.02°<theta<27.48° (resolution between
20.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
c222 |
| a (Angstrom) |
9.0070 +/- 0.0012 |
| b (Angstrom) |
15.094 +/- 0.002 |
| c (Angstrom) |
10.3253 +/- 0.0016 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1403.7 +/- 0.4 |
| Mosaicity (°) |
2.390 +/- 0.010 |
Data collection
Summary
| Total number of images collected |
113 |
| Total exposure time |
36.4 minutes |
| Data collection exposure time |
34.7 minutes |
| Data collection wall-clock time |
47.4 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| Crystal to detector distance |
30.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| cell determination |
i01f |
10 |
10.0° phi |
1.000° |
10 seconds |
No |
| data collection |
s01f |
90 |
180.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
13 |
26.0° omega |
2.000° |
20 seconds |
Yes |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
300 |
| Sigma cutoff |
69 |
| High resolution limit |
10 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
235 |
| Number of 'partial' reflections |
15429 |
| Total number of integrated reflections |
4019 |
| Total number of unique reflections |
914 |
| Data completeness |
97.0% |
| Resolution range |
20.00-0.77 A |
| Theta range |
1.02°-27.48° |
| Average Intensity |
67.7 |
| Average Sigma(I) |
4.6 |
| Overall R-merge (linear) |
0.103 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.24 x 0.2 x 0.04 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.03893
|
| Min Transmission Factor |
0.83852
|
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/