EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src054
Report generated Jan 29, 2001; 17:05:07
Unit cell
32397 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) |
9.7364 +/- 0.0005 |
| b (Angstrom) |
13.1488 +/- 0.0006 |
| c (Angstrom) |
15.9927 +/- 0.0008 |
| alpha (°) |
90.416 +/- 0.002 |
| beta (°) |
99.760 +/- 0.002 |
| gamma (°) |
91.453 +/- 0.002 |
| Volume (A**3) |
2016.99 +/- 0.17 |
| Mosaicity (°) |
1.259 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
180 |
| Total exposure time |
146.0 minutes |
| Data collection exposure time |
143.9 minutes |
| Data collection wall-clock time |
169.5 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 90.00mA |
| 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 |
145 |
362.5° phi |
2.500° |
50 seconds |
Yes |
| data collection |
s02f |
13 |
32.5° omega |
2.500° |
50 seconds |
Yes |
| data collection |
s03f |
14 |
35.0° omega |
2.500° |
50 seconds |
Yes |
Scaling
Deleted observations
| Zero sigma or profile test |
5 |
| Overload or incomplete profile |
745 |
| Sigma cutoff |
116 |
| High resolution limit |
131 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4920 |
| Number of 'partial' reflections |
50948 |
| Total number of integrated reflections |
29688 |
| Total number of unique reflections |
8967 |
| Data completeness |
97.6% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
14.5 |
| Average Sigma(I) |
1.7 |
| Overall R-merge (linear) |
0.098 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.08 x 0.05 x 0.03 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.061
|
0.060
|
| Rw |
0.230
|
0.231
|
| Max Transmission Factor |
0.965E+00
|
| Min Transmission Factor |
0.907E+00
|
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/