EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/04src0010
Report generated Jan 22, 2004; 13:24:50
Unit cell
9115 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p4 |
| a (Angstrom) |
10.6036 +/- 0.0002 |
| b (Angstrom) |
10.6036 +/- 0.0002 |
| c (Angstrom) |
6.3944 +/- 0.0002 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
718.96 +/- 0.03 |
| Mosaicity (°) |
0.606 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
205 |
| Total exposure time |
33.8 minutes |
| Data collection exposure time |
33.5 minutes |
| Data collection wall-clock time |
49.3 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 |
16 |
32.0° omega |
2.000° |
10 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
2 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
16 |
| Overload or incomplete profile |
510 |
| Sigma cutoff |
14 |
| High resolution limit |
2 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
5939 |
| Number of 'partial' reflections |
4590 |
| Total number of integrated reflections |
10020 |
| Total number of unique reflections |
910 |
| Data completeness |
99.9% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
1238.7 |
| Average Sigma(I) |
15.4 |
| Overall R-merge (linear) |
0.146 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.4 x 0.28 x 0.18 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
0.08101
|
| Min Transmission Factor |
0.02969
|
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/