EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/04sjc002
Report generated Jan 14, 2004; 08:49:35
Unit cell
34239 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
8.5625 +/- 0.0002 |
| b (Angstrom) |
10.4508 +/- 0.0003 |
| c (Angstrom) |
35.5427 +/- 0.0009 |
| alpha (°) |
90.000 |
| beta (°) |
94.2927 +/- 0.0016 |
| gamma (°) |
90.000 |
| Volume (A**3) |
3171.62 +/- 0.14 |
| Mosaicity (°) |
0.7010 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
364 |
| Total exposure time |
15.0 hours |
| Data collection exposure time |
14.9 hours |
| Data collection wall-clock time |
15.3 hours |
Experimental Conditions
| Wavelength |
0.71073 A |
| Crystal to detector distance |
45.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
293 |
293.0° phi |
1.000° |
150 seconds |
Yes |
| data collection |
s02f |
63 |
63.0° omega |
1.000° |
150 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
50 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
40 |
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
702 |
| Sigma cutoff |
11 |
| High resolution limit |
334 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
3972 |
| Number of 'partial' reflections |
18974 |
| Total number of integrated reflections |
18528 |
| Total number of unique reflections |
6713 |
| Data completeness |
88.7% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
382.5 |
| Average Sigma(I) |
11.5 |
| Overall R-merge (linear) |
0.049 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.1 x 0.08 x 0.01 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
0.91242
|
| Min Transmission Factor |
0.86287
|
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/