EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00mau003
Report generated Sep 19, 2000; 09:17:45
Unit cell
3488 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
6.72180 +/- 0.00010 |
| b (Angstrom) |
21.8533 +/- 0.0005 |
| c (Angstrom) |
6.9169 +/- 0.0002 |
| alpha (°) |
90.000 |
| beta (°) |
110.7858 +/- 0.0015 |
| gamma (°) |
90.000 |
| Volume (A**3) |
949.92 +/- 0.04 |
| Mosaicity (°) |
0.377 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
125 |
| Total exposure time |
25.2 minutes |
| Data collection exposure time |
23.8 minutes |
| Data collection wall-clock time |
38.6 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 55.00mA |
| 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 |
74 |
111.0° omega |
1.500° |
12 seconds |
Yes |
| data collection |
s02f |
43 |
64.5° omega |
1.500° |
12 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
163 |
| Sigma cutoff |
19 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
3268 |
| Number of 'partial' reflections |
4416 |
| Total number of integrated reflections |
5029 |
| Total number of unique reflections |
2187 |
| Data completeness |
97.5% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
391.5 |
| Average Sigma(I) |
13.3 |
| Overall R-merge (linear) |
0.078 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
x x |
| Crystal Colour |
|
| Crystal Shape |
|
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.093
|
0.054
|
| Rw |
0.105
|
0.071
|
| Max Transmission Factor |
0.389E+00
|
| Min Transmission Factor |
0.248E+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/