EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src183
Report generated Apr 15, 2002; 14:20:32
Unit cell
9646 reflections with 1.00°<theta<27.48° (resolution between
20.40A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
3.9283 +/- 0.0010 |
| b (Angstrom) |
18.273 +/- 0.004 |
| c (Angstrom) |
11.990 +/- 0.003 |
| alpha (°) |
90.000 |
| beta (°) |
97.462 +/- 0.010 |
| gamma (°) |
90.000 |
| Volume (A**3) |
853.4 +/- 0.4 |
| Mosaicity (°) |
2.902 +/- 0.014 |
Data collection
Summary
| Total number of images collected |
117 |
| Total exposure time |
57.3 minutes |
| Data collection exposure time |
53.9 minutes |
| Data collection wall-clock time |
69.1 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 |
91 |
182.0° phi |
2.000° |
30 seconds |
35.00 mm |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
30 seconds |
35.00 mm |
Yes |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
73 |
| Overload or incomplete profile |
319 |
| Sigma cutoff |
62 |
| High resolution limit |
71 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
14509 |
| Total number of integrated reflections |
3211 |
| Total number of unique reflections |
1507 |
| Data completeness |
75.3% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
22.5 |
| Average Sigma(I) |
3.0 |
| Overall R-merge (linear) |
0.082 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.18 x 0.05 x 0.05 |
| Crystal Colour |
Colourless |
| Crystal Shape |
Needle |
SORTAV Absorption correction
| Max Transmission Factor |
1.05583
|
| Min Transmission Factor |
0.91598
|
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/