EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src173
Report generated Apr 17, 2002; 10:42:31
Unit cell
37424 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) |
10.8380 +/- 0.0006 |
| b (Angstrom) |
27.4492 +/- 0.0014 |
| c (Angstrom) |
19.9239 +/- 0.0014 |
| alpha (°) |
90.000 |
| beta (°) |
92.810 +/- 0.002 |
| gamma (°) |
90.000 |
| Volume (A**3) |
5920.1 +/- 0.6 |
| Mosaicity (°) |
1.158 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
162 |
| Total exposure time |
53.3 minutes |
| Data collection exposure time |
51.9 minutes |
| Data collection wall-clock time |
73.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| 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 |
103 |
206.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
20 |
40.0° omega |
2.000° |
20 seconds |
Yes |
| data collection |
s03f |
31 |
62.0° omega |
2.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
1646 |
| Overload or incomplete profile |
1221 |
| Sigma cutoff |
253 |
| High resolution limit |
46 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
5031 |
| Number of 'partial' reflections |
72421 |
| Total number of integrated reflections |
33060 |
| Total number of unique reflections |
10546 |
| Data completeness |
76.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
3.8 |
| Average Sigma(I) |
1.2 |
| Overall R-merge (linear) |
0.138 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.3 x 0.1 x 0.04 |
| Crystal Colour |
Colourless |
| Crystal Shape |
Shard |
SORTAV Absorption correction
| Max Transmission Factor |
0.95218
|
| Min Transmission Factor |
0.89357
|
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/