EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02sot056
Report generated May 15, 2002; 08:17:13
Unit cell
31441 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) |
10.4568 +/- 0.0004 |
| b (Angstrom) |
11.6216 +/- 0.0005 |
| c (Angstrom) |
11.7872 +/- 0.0006 |
| alpha (°) |
61.1721 +/- 0.0017 |
| beta (°) |
70.777 +/- 0.002 |
| gamma (°) |
67.8631 +/- 0.0017 |
| Volume (A**3) |
1143.03 +/- 0.09 |
| Mosaicity (°) |
1.524 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
227 |
| Total exposure time |
264.6 minutes |
| Data collection exposure time |
261.2 minutes |
| Data collection wall-clock time |
293.4 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
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° |
20 seconds |
45.00 mm |
No |
| data collection |
s01f |
179 |
358.0° phi |
2.000° |
72 seconds |
30.00 mm |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
72 seconds |
30.00 mm |
Yes |
| data collection |
s03f |
21 |
42.0° omega |
2.000° |
72 seconds |
30.00 mm |
Yes |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
2 |
| Overload or incomplete profile |
628 |
| Sigma cutoff |
133 |
| High resolution limit |
48 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
951 |
| Number of 'partial' reflections |
38616 |
| Total number of integrated reflections |
16682 |
| Total number of unique reflections |
5115 |
| Data completeness |
97.9% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
51.3 |
| Average Sigma(I) |
2.8 |
| Overall R-merge (linear) |
0.047 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.14 x 0.1 x 0.02 |
| Crystal Colour |
orange |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.00241
|
| Min Transmission Factor |
0.96769
|
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/