EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/03src0662
Report generated Oct 08, 2003; 15:06:18
Unit cell
6272 reflections with 2.91°<theta<27.10° (resolution
between 7.00A and 0.78A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
9.5054 +/- 0.0003 |
| b (Angstrom) |
9.9910 +/- 0.0005 |
| c (Angstrom) |
13.4634 +/- 0.0007 |
| alpha (°) |
71.380 +/- 0.002 |
| beta (°) |
87.969 +/- 0.003 |
| gamma (°) |
62.934 +/- 0.003 |
| Volume (A**3) |
1069.80 +/- 0.09 |
| Mosaicity (°) |
0.413 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
195 |
| Total exposure time |
143.1 minutes |
| Data collection exposure time |
137.8 minutes |
| Data collection wall-clock time |
24.4 hours |
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 |
91 |
182.0° phi |
2.000° |
44 seconds |
Yes |
| data collection |
s02f |
23 |
46.0° omega |
2.000° |
44 seconds |
Yes |
| data collection |
s03f |
23 |
46.0° omega |
2.000° |
44 seconds |
Yes |
| data collection |
s04f |
50 |
100.0° omega |
2.000° |
44 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
40 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
9 |
| Zero sigma or profile test |
12 |
| Overload or incomplete profile |
590 |
| Sigma cutoff |
23 |
| High resolution limit |
20 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
10355 |
| Number of 'partial' reflections |
4481 |
| Total number of integrated reflections |
14198 |
| Total number of unique reflections |
4660 |
| Data completeness |
97.8% |
| Resolution range |
7.00-0.78 A |
| Theta range |
2.91°-27.10° |
| Average Intensity |
56.9 |
| Average Sigma(I) |
2.5 |
| Overall R-merge (linear) |
0.108 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.6 x 0.28 x 0..06 |
| Crystal Colour |
colourless |
| Crystal Shape |
slab |
SORTAV Absorption correction
| Max Transmission Factor |
1.41561
|
| Min Transmission Factor |
0.85274
|
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/