EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/03src0862
Report generated Jan 07, 2004; 13:29:22
Unit cell
11665 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p222 |
| a (Angstrom) |
8.01170 +/- 0.00010 |
| b (Angstrom) |
8.34100 +/- 0.00010 |
| c (Angstrom) |
12.2865 +/- 0.0002 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
821.05 +/- 0.02 |
| Mosaicity (°) |
0.4250 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
335 |
| Total exposure time |
89.2 minutes |
| Data collection exposure time |
88.3 minutes |
| Data collection wall-clock time |
117.7 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 |
221 |
221.0° phi |
1.000° |
16 seconds |
Yes |
| data collection |
s02f |
106 |
106.0° omega |
1.000° |
16 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
6 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
10 |
| Overload or incomplete profile |
442 |
| Sigma cutoff |
1 |
| High resolution limit |
6 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4176 |
| Number of 'partial' reflections |
5779 |
| Total number of integrated reflections |
9458 |
| Total number of unique reflections |
1116 |
| Data completeness |
99.7% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
357.3 |
| Average Sigma(I) |
5.5 |
| Overall R-merge (linear) |
0.085 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.45 x 0.28 x 0.1 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.14907
|
| Min Transmission Factor |
0.76371
|
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/