EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02sot082
Report generated Jul 09, 2002; 10:13:51
Unit cell
15124 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p222 |
| a (Angstrom) |
9.3133 +/- 0.0003 |
| b (Angstrom) |
9.8424 +/- 0.0003 |
| c (Angstrom) |
15.4441 +/- 0.0004 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1415.69 +/- 0.07 |
| Mosaicity (°) |
0.743 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
169 |
| Total exposure time |
28.4 minutes |
| Data collection exposure time |
27.4 minutes |
| Data collection wall-clock time |
48.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 80mA |
| Crystal to detector distance |
30.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
97 |
194.0° phi |
2.000° |
10 seconds |
Yes |
| data collection |
s02f |
49 |
98.0° omega |
2.000° |
10 seconds |
Yes |
| data collection |
s03f |
15 |
30.0° omega |
2.000° |
10 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
7 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
517 |
| Sigma cutoff |
29 |
| High resolution limit |
4 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4213 |
| Number of 'partial' reflections |
22376 |
| Total number of integrated reflections |
15572 |
| Total number of unique reflections |
1887 |
| Data completeness |
100.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
62.3 |
| Average Sigma(I) |
1.8 |
| Overall R-merge (linear) |
0.077 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.26 x 0.22 x 0.1 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.06426
|
| Min Transmission Factor |
0.91866
|
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/