EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src417
Report generated Sep 27, 2000; 14:29:27
Unit cell
14694 reflections with 2.91°<theta<30.51° (resolution between
7.00A and 0.70A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
6.2157 +/- 0.0003 |
| b (Angstrom) |
9.6972 +/- 0.0005 |
| c (Angstrom) |
11.9210 +/- 0.0007 |
| alpha (°) |
89.140 +/- 0.002 |
| beta (°) |
79.648 +/- 0.002 |
| gamma (°) |
81.509 +/- 0.005 |
| Volume (A**3) |
699.04 +/- 0.06 |
| Mosaicity (°) |
1.157 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
224 |
| Total exposure time |
110.8 minutes |
| Data collection exposure time |
108.8 minutes |
| Data collection wall-clock time |
136.7 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 |
181 |
362.0° phi |
2.000° |
30 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s03f |
19 |
38.0° omega |
2.000° |
30 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
540 |
| Sigma cutoff |
19 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1342 |
| Number of 'partial' reflections |
20760 |
| Total number of integrated reflections |
10337 |
| Total number of unique reflections |
3594 |
| Data completeness |
84.5% |
| Resolution range |
7.00-0.70 A |
| Theta range |
2.91°-30.51° |
| Average Intensity |
109.2 |
| Average Sigma(I) |
5.8 |
| Overall R-merge (linear) |
0.054 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.2 x 0.12 x 0.12 |
| Crystal Colour |
colourless |
| Crystal Shape |
prism |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.057
|
0.056
|
| Rw |
0.301
|
0.301
|
| Max Transmission Factor |
0.975E+00
|
| Min Transmission Factor |
0.916E+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/