EPSRC National Crystallography Service
Data Collection Summary kccd1 (dellboy)
Summary report for Directory: diska/04src0030
Report generated Jan 30, 2004; 08:33:27
Unit cell
60232 reflections with 2.91°<theta<27.10° (resolution
between 7.00A and 0.78A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
11.6973 +/- 0.0016 |
| b (Angstrom) |
25.703 +/- 0.004 |
| c (Angstrom) |
12.3683 +/- 0.0016 |
| alpha (°) |
90.000 |
| beta (°) |
92.121 +/- 0.007 |
| gamma (°) |
90.000 |
| Volume (A**3) |
3716.1 +/- 0.9 |
| Mosaicity (°) |
1.721 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
381 |
| Total exposure time |
16.7 hours |
| Data collection exposure time |
16.6 hours |
| Data collection wall-clock time |
17.3 hours |
Experimental Conditions
| Wavelength |
0.71073 A |
| Crystal to detector distance |
35.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
252 |
252.0° phi |
1.000° |
160 seconds |
Yes |
| data collection |
s02f |
121 |
121.0° omega |
1.000° |
160 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
40 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
125 |
| Zero sigma or profile test |
2483 |
| Overload or incomplete profile |
4616 |
| Sigma cutoff |
1073 |
| Low resolution limit |
18 |
| High resolution limit |
253 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
22811 |
| Total number of integrated reflections |
17325 |
| Total number of unique reflections |
6606 |
| Data completeness |
79.4% |
| Resolution range |
7.00-0.78 A |
| Theta range |
2.91°-27.10° |
| Average Intensity |
9.2 |
| Average Sigma(I) |
2.3 |
| Overall R-merge (linear) |
0.265 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.16 x 0.1 x 0.005 |
| Crystal Colour |
orange |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.03797
|
| Min Transmission Factor |
0.82631
|
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/