EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/04src0076
Report generated Jan 30, 2004; 15:57:18
Unit cell
32732 reflections with 1.02°<theta<20.60° (resolution
between 20.00A and 1.01A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
10.8198 +/- 0.0004 |
| b (Angstrom) |
11.2652 +/- 0.0006 |
| c (Angstrom) |
11.9243 +/- 0.0007 |
| alpha (°) |
90.027 +/- 0.002 |
| beta (°) |
89.985 +/- 0.004 |
| gamma (°) |
87.420 +/- 0.003 |
| Volume (A**3) |
1451.95 +/- 0.13 |
| Mosaicity (°) |
1.544 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
284 |
| Total exposure time |
47.3 minutes |
| Data collection exposure time |
47.0 minutes |
| Data collection wall-clock time |
73.1 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 |
181 |
362.0° phi |
2.000° |
10 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
10 seconds |
Yes |
| data collection |
s03f |
23 |
46.0° omega |
2.000° |
10 seconds |
Yes |
| data collection |
s04f |
55 |
110.0° omega |
2.000° |
10 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
2 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
1 |
| Zero sigma or profile test |
8 |
| Overload or incomplete profile |
116 |
| Sigma cutoff |
30 |
| High resolution limit |
118 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1685 |
| Number of 'partial' reflections |
15782 |
| Total number of integrated reflections |
16518 |
| Total number of unique reflections |
2941 |
| Data completeness |
99.7% |
| Resolution range |
20.00-1.01 A |
| Theta range |
1.02°-20.60° |
| Average Intensity |
196.1 |
| Average Sigma(I) |
3.7 |
| Overall R-merge (linear) |
0.085 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.6 x 0.6 x 0.4 |
| Crystal Colour |
Colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
1.24778
|
| Min Transmission Factor |
0.88170
|
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/