EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02sot051
Report generated May 03, 2002; 17:26:01
Unit cell
18333 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
8.9559 +/- 0.0004 |
| b (Angstrom) |
9.0489 +/- 0.0004 |
| c (Angstrom) |
24.0779 +/- 0.0013 |
| alpha (°) |
85.0155 +/- 0.0015 |
| beta (°) |
88.2630 +/- 0.0014 |
| gamma (°) |
87.5380 +/- 0.0018 |
| Volume (A**3) |
1941.43 +/- 0.16 |
| Mosaicity (°) |
1.118 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
194 |
| Total exposure time |
63.8 minutes |
| Data collection exposure time |
62.7 minutes |
| Data collection wall-clock time |
88.3 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| Crystal to detector distance |
40.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
181 |
362.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
5 |
10.0° omega |
2.000° |
20 seconds |
No |
| Phi/Chi |
i01f - i08f |
8 |
|
|
8 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
418 |
| Sigma cutoff |
37 |
| High resolution limit |
51 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1668 |
| Number of 'partial' reflections |
26968 |
| Total number of integrated reflections |
13849 |
| Total number of unique reflections |
6538 |
| Data completeness |
73.8% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
77.2 |
| Average Sigma(I) |
3.7 |
| Overall R-merge (linear) |
0.051 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.3 x 0.14 x 0.1 |
| Crystal Colour |
colourless |
| Crystal Shape |
prism |
SORTAV Absorption correction
| Max Transmission Factor |
0.97494
|
| Min Transmission Factor |
0.93631
|
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/