EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src193
Report generated Apr 16, 2002; 19:49:44
Unit cell
63799 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) |
11.9924 +/- 0.0017 |
| b (Angstrom) |
17.129 +/- 0.002 |
| c (Angstrom) |
18.103 +/- 0.003 |
| alpha (°) |
103.816 +/- 0.005 |
| beta (°) |
90.240 +/- 0.006 |
| gamma (°) |
110.361 +/- 0.012 |
| Volume (A**3) |
3369.8 +/- 0.9 |
| Mosaicity (°) |
3.361 +/- 0.009 |
Data collection
Summary
| Total number of images collected |
228 |
| Total exposure time |
75.5 minutes |
| Data collection exposure time |
74.1 minutes |
| Data collection wall-clock time |
104.6 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| 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 |
181 |
362.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
20 seconds |
Yes |
| data collection |
s03f |
23 |
46.0° omega |
2.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
195 |
| Overload or incomplete profile |
2570 |
| Sigma cutoff |
979 |
| High resolution limit |
458 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
677 |
| Number of 'partial' reflections |
134749 |
| Total number of integrated reflections |
16003 |
| Total number of unique reflections |
8243 |
| Data completeness |
52.8% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
14.6 |
| Average Sigma(I) |
3.1 |
| Overall R-merge (linear) |
0.101 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.15 x 0.10 x 0.08 |
| Crystal Colour |
Colourless |
| Crystal Shape |
Block |
SORTAV Absorption correction
| Max Transmission Factor |
0.97819
|
| Min Transmission Factor |
0.95642
|
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/