EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src108
Report generated Feb 07, 2001; 10:27:16
Unit cell
3865 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) |
7.6905 +/- 0.0003 |
| b (Angstrom) |
9.9296 +/- 0.0004 |
| c (Angstrom) |
9.0526 +/- 0.0005 |
| alpha (°) |
90.000 |
| beta (°) |
97.0730 +/- 0.0015 |
| gamma (°) |
90.000 |
| Volume (A**3) |
686.03 +/- 0.05 |
| Mosaicity (°) |
0.522 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
121 |
| Total exposure time |
31.9 minutes |
| Data collection exposure time |
30.5 minutes |
| Data collection wall-clock time |
45.1 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 |
91 |
182.0° phi |
2.000° |
16 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
16 seconds |
Yes |
| data collection |
s03f |
6 |
12.0° omega |
2.000° |
16 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
127 |
| Sigma cutoff |
2 |
| High resolution limit |
1 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1262 |
| Number of 'partial' reflections |
6686 |
| Total number of integrated reflections |
5220 |
| Total number of unique reflections |
1664 |
| Data completeness |
99.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
70.1 |
| Average Sigma(I) |
3.3 |
| Overall R-merge (linear) |
0.127 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.38 x 0.18 x 0.05 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.103
|
0.080
|
| Rw |
0.106
|
0.370
|
| Max Transmission Factor |
0.457E+00
|
| Min Transmission Factor |
0.457E+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/