EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/04src0078
Report generated Feb 02, 2004; 17:33:54
Unit cell
11522 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
8.6774 +/- 0.0003 |
| b (Angstrom) |
9.0175 +/- 0.0003 |
| c (Angstrom) |
10.0736 +/- 0.0003 |
| alpha (°) |
107.6255 +/- 0.0015 |
| beta (°) |
96.194 +/- 0.002 |
| gamma (°) |
102.874 +/- 0.002 |
| Volume (A**3) |
719.19 +/- 0.04 |
| Mosaicity (°) |
0.578 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
280 |
| Total exposure time |
55.9 minutes |
| Data collection exposure time |
55.4 minutes |
| Data collection wall-clock time |
77.5 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Cryostat setting |
120.00K |
| 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 |
179 |
358.0° phi |
2.000° |
12 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
12 seconds |
Yes |
| data collection |
s03f |
54 |
108.0° omega |
2.000° |
12 seconds |
Yes |
| data collection |
s04f |
23 |
46.0° omega |
2.000° |
12 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
4 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
17 |
| Zero sigma or profile test |
2 |
| Overload or incomplete profile |
750 |
| Sigma cutoff |
20 |
| High resolution limit |
10 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
8698 |
| Number of 'partial' reflections |
6185 |
| Total number of integrated reflections |
14201 |
| Total number of unique reflections |
3334 |
| Data completeness |
99.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
316.1 |
| Average Sigma(I) |
7.1 |
| Overall R-merge (linear) |
0.179 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.5 x 0.5 x 0.1 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.63959
|
| Min Transmission Factor |
0.75263
|
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/