EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/04src0238
Report generated Apr 05, 2004; 16:59:07
Unit cell
46150 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) |
12.3515 +/- 0.0003 |
| b (Angstrom) |
14.1361 +/- 0.0003 |
| c (Angstrom) |
12.6190 +/- 0.0003 |
| alpha (°) |
90.000 |
| beta (°) |
90.8599 +/- 0.0012 |
| gamma (°) |
90.000 |
| Volume (A**3) |
2203.05 +/- 0.09 |
| Mosaicity (°) |
0.6430 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
382 |
| Total exposure time |
26.6 minutes |
| Data collection exposure time |
26.2 minutes |
| Data collection wall-clock time |
55.7 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 |
187 |
187.0° phi |
1.000° |
4 seconds |
Yes |
| data collection |
s02f |
90 |
90.0° omega |
1.000° |
4 seconds |
Yes |
| data collection |
s03f |
97 |
97.0° omega |
1.000° |
4 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
2 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
56 |
| Zero sigma or profile test |
10 |
| Overload or incomplete profile |
1846 |
| Sigma cutoff |
41 |
| High resolution limit |
56 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
6109 |
| Number of 'partial' reflections |
25279 |
| Total number of integrated reflections |
29873 |
| Total number of unique reflections |
5299 |
| Data completeness |
99.5% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
107.5 |
| Average Sigma(I) |
3.2 |
| Overall R-merge (linear) |
0.086 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.5 x 0.4 x 0.35 |
| Crystal Colour |
colourless
|
| Crystal Shape |
block
|
SORTAV Absorption correction
| Max Transmission Factor |
0.83454
|
| Min Transmission Factor |
0.68898
|
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/