EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src103
Report generated Feb 02, 2001; 11:53:44
Unit cell
18684 reflections with 1.00°<theta<27.48° (resolution between
20.40A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
7.7501 +/- 0.0002 |
| b (Angstrom) |
9.3637 +/- 0.0003 |
| c (Angstrom) |
14.6604 +/- 0.0004 |
| alpha (°) |
83.3715 +/- 0.0010 |
| beta (°) |
79.6256 +/- 0.0011 |
| gamma (°) |
88.2320 +/- 0.0015 |
| Volume (A**3) |
1039.46 +/- 0.05 |
| Mosaicity (°) |
0.868 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
228 |
| Total exposure time |
37.8 minutes |
| Data collection exposure time |
37.1 minutes |
| Data collection wall-clock time |
63.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 70.00mA |
| 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° |
4 seconds |
No |
| data collection |
s01f |
181 |
362.0° phi |
2.000° |
10 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
10 seconds |
Yes |
| data collection |
s03f |
20 |
40.0° omega |
2.000° |
10 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
620 |
| Sigma cutoff |
23 |
| High resolution limit |
17 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
2487 |
| Number of 'partial' reflections |
25482 |
| Total number of integrated reflections |
15575 |
| Total number of unique reflections |
4667 |
| Data completeness |
98.3% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
290.4 |
| Average Sigma(I) |
8.4 |
| Overall R-merge (linear) |
0.061 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.28 x 0.18 x 0.18 |
| Crystal Colour |
pale yellow |
| Crystal Shape |
block |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.061
|
0.049
|
| Rw |
0.140
|
0.136
|
| Max Transmission Factor |
0.871E+00
|
| Min Transmission Factor |
0.648E+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/