EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01sot104
Report generated Jul 28, 2001; 17:18:30
Unit cell
9132 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
7.97030 +/- 0.00010 |
| b (Angstrom) |
12.1281 +/- 0.0002 |
| c (Angstrom) |
14.1205 +/- 0.0003 |
| alpha (°) |
79.1377 +/- 0.0006 |
| beta (°) |
83.0590 +/- 0.0006 |
| gamma (°) |
77.2927 +/- 0.0012 |
| Volume (A**3) |
1303.16 +/- 0.04 |
| Mosaicity (°) |
0.3490 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
223 |
| Total exposure time |
73.2 minutes |
| Data collection exposure time |
72.5 minutes |
| Data collection wall-clock time |
99.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 60mA |
| 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° |
20 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
20 seconds |
Yes |
| data collection |
s03f |
17 |
34.0° omega |
2.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
5 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
443 |
| Sigma cutoff |
25 |
| High resolution limit |
33 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4527 |
| Number of 'partial' reflections |
22079 |
| Total number of integrated reflections |
19943 |
| Total number of unique reflections |
5895 |
| Data completeness |
99.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
115.4 |
| Average Sigma(I) |
4.1 |
| Overall R-merge (linear) |
0.060 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.38 x 0.14 x 0.06 |
| Crystal Colour |
COLOURLESS |
| Crystal Shape |
BLOCK |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.073
|
0.064
|
| Rw |
0.686
|
0.678
|
| Max Transmission Factor |
0.993 tba
|
| Min Transmission Factor |
0.818 tba
|
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/