EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/04src0160
Report generated Feb 24, 2004; 12:47:10
Unit cell
4118 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) |
4.9768 +/- 0.0002 |
| b (Angstrom) |
11.5864 +/- 0.0005 |
| c (Angstrom) |
7.0203 +/- 0.0003 |
| alpha (°) |
90.000 |
| beta (°) |
90.585 +/- 0.003 |
| gamma (°) |
90.000 |
| Volume (A**3) |
404.79 +/- 0.03 |
| Mosaicity (°) |
0.543 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
196 |
| Total exposure time |
32.6 minutes |
| Data collection exposure time |
32.0 minutes |
| Data collection wall-clock time |
49.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| 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 |
116 |
232.0° phi |
2.000° |
10 seconds |
Yes |
| data collection |
s02f |
23 |
46.0° omega |
2.000° |
10 seconds |
Yes |
| data collection |
s03f |
49 |
98.0° omega |
2.000° |
10 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
4 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
4 |
| Overload or incomplete profile |
200 |
| High resolution limit |
5 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
3338 |
| Number of 'partial' reflections |
2165 |
| Total number of integrated reflections |
5179 |
| Total number of unique reflections |
972 |
| Data completeness |
99.1% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
943.8 |
| Average Sigma(I) |
16.4 |
| Overall R-merge (linear) |
0.061 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.4 x 0.12 x 0.1 |
| Crystal Colour |
orange |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
0.78956
|
| Min Transmission Factor |
0.59627
|
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/