EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src332
Report generated May 23, 2002; 16:27:20
Unit cell
11490 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
c2 |
| a (Angstrom) |
30.1313 +/- 0.0004 |
| b (Angstrom) |
9.8927 +/- 0.0002 |
| c (Angstrom) |
23.0654 +/- 0.0005 |
| alpha (°) |
90.000 |
| beta (°) |
118.3974 +/- 0.0007 |
| gamma (°) |
90.000 |
| Volume (A**3) |
6048.0 +/- 0.2 |
| Mosaicity (°) |
0.416 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
115 |
| Total exposure time |
37.4 minutes |
| Data collection exposure time |
36.1 minutes |
| Data collection wall-clock time |
50.1 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| 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 |
91 |
182.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
466 |
| Sigma cutoff |
83 |
| High resolution limit |
5 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4921 |
| Number of 'partial' reflections |
25745 |
| Total number of integrated reflections |
22110 |
| Total number of unique reflections |
7240 |
| Data completeness |
98.5% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
51.8 |
| Average Sigma(I) |
2.4 |
| Overall R-merge (linear) |
0.049 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.32 x 0.16 x 0.14 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
0.81662
|
| Min Transmission Factor |
0.77039
|
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/