EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src171
Report generated Apr 10, 2002; 10:10:02
Unit cell
13709 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p222 |
| a (Angstrom) |
10.6683 +/- 0.0003 |
| b (Angstrom) |
10.8869 +/- 0.0003 |
| c (Angstrom) |
29.9190 +/- 0.0008 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
3474.93 +/- 0.17 |
| Mosaicity (°) |
0.447 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
176 |
| Total exposure time |
58.0 minutes |
| Data collection exposure time |
56.6 minutes |
| Data collection wall-clock time |
78.6 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 80mA |
| 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 |
168 |
168.0° phi |
1.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
8 |
| Overload or incomplete profile |
357 |
| Sigma cutoff |
34 |
| High resolution limit |
1 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1183 |
| Number of 'partial' reflections |
26350 |
| Total number of integrated reflections |
15444 |
| Total number of unique reflections |
4453 |
| Data completeness |
99.2% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
15.5 |
| Average Sigma(I) |
1.4 |
| Overall R-merge (linear) |
0.075 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.20 x 0.15 x 0.10 |
| Crystal Colour |
Colourless |
| Crystal Shape |
Block |
SORTAV Absorption correction
| Max Transmission Factor |
0.99771
|
| Min Transmission Factor |
0.97275
|
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/