EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src478
Report generated Oct 27, 2000; 13:51:26
Unit cell
13383 reflections with 1.00°<theta<27.48° (resolution between
20.40A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
c2 |
| a (Angstrom) |
14.8454 +/- 0.0007 |
| b (Angstrom) |
14.9999 +/- 0.0009 |
| c (Angstrom) |
9.0450 +/- 0.0005 |
| alpha (°) |
90.000 |
| beta (°) |
115.041 +/- 0.003 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1824.81 +/- 0.18 |
| Mosaicity (°) |
1.352 +/- 0.005 |
Data collection
Summary
| Total number of images collected |
128 |
| Total exposure time |
61.1 minutes |
| Data collection exposure time |
59.4 minutes |
| Data collection wall-clock time |
74.1 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 75.00mA |
| Crystal to detector distance |
30.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| cell determination |
i01f |
10 |
10.0° phi |
1.000° |
10 seconds |
No |
| data collection |
s01f |
101 |
202.0° phi |
2.000° |
30 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
30 seconds |
Yes |
Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
289 |
| Sigma cutoff |
43 |
| High resolution limit |
38 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
428 |
| Number of 'partial' reflections |
17961 |
| Total number of integrated reflections |
7401 |
| Total number of unique reflections |
2146 |
| Data completeness |
99.0% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
100.7 |
| Average Sigma(I) |
4.8 |
| Overall R-merge (linear) |
0.098 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.24 x 0.18 x 0.05 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.085
|
0.081
|
| Rw |
0.096
|
0.086
|
| Max Transmission Factor |
0.898E+00
|
| Min Transmission Factor |
0.730E+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/