EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/04src0161
Report generated Feb 24, 2004; 16:27:09
Unit cell
86668 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) |
17.29210 +/- 0.00010 |
| b (Angstrom) |
22.7235 +/- 0.0002 |
| c (Angstrom) |
18.8293 +/- 0.0002 |
| alpha (°) |
90.000 |
| beta (°) |
110.3477 +/- 0.0006 |
| gamma (°) |
90.000 |
| Volume (A**3) |
6937.05 +/- 0.11 |
| Mosaicity (°) |
0.4160 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
467 |
| Total exposure time |
48.1 minutes |
| Data collection exposure time |
47.5 minutes |
| Data collection wall-clock time |
89.5 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| 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 |
247 |
247.0° phi |
1.000° |
6 seconds |
Yes |
| data collection |
s02f |
58 |
58.0° omega |
1.000° |
6 seconds |
Yes |
| data collection |
s03f |
33 |
33.0° omega |
1.000° |
6 seconds |
Yes |
| data collection |
s04f |
121 |
121.0° omega |
1.000° |
6 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
4 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
49 |
| Zero sigma or profile test |
22 |
| Overload or incomplete profile |
3450 |
| Sigma cutoff |
27 |
| High resolution limit |
22 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
41499 |
| Number of 'partial' reflections |
52933 |
| Total number of integrated reflections |
85860 |
| Total number of unique reflections |
16289 |
| Data completeness |
99.8% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
61.1 |
| Average Sigma(I) |
2.0 |
| Overall R-merge (linear) |
0.072 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.36 x 0.2 x 0.14 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
0.95549
|
| Min Transmission Factor |
0.79245
|
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/