EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src400
Report generated Sep 20, 2000; 13:59:09
Unit cell
9444 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) |
10.2730 +/- 0.0003 |
| b (Angstrom) |
16.4508 +/- 0.0005 |
| c (Angstrom) |
11.1879 +/- 0.0004 |
| alpha (°) |
90.000 |
| beta (°) |
96.5376 +/- 0.0017 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1878.45 +/- 0.10 |
| Mosaicity (°) |
0.521 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
117 |
| Total exposure time |
75.1 minutes |
| Data collection exposure time |
73.0 minutes |
| Data collection wall-clock time |
87.3 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 |
| data collection |
s01f |
54 |
108.0° omega |
2.000° |
40 seconds |
Yes |
| data collection |
s02f |
55 |
110.0° omega |
2.000° |
40 seconds |
Yes |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
9034 |
| Number of 'partial' reflections |
13694 |
| Total number of integrated reflections |
14987 |
| Total number of unique reflections |
4313 |
| Data completeness |
97.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
32.7 |
| Average Sigma(I) |
1.9 |
| Overall R-merge (linear) |
0.076 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.3 x 0.1 x 0.05 |
| Crystal Colour |
Dark red |
| Crystal Shape |
Plate |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.057
|
0.049
|
| Rw |
0.135
|
0.129
|
| Max Transmission Factor |
0.956E+00
|
| Min Transmission Factor |
0.801E+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/