EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src294
Report generated Mar 28, 2001; 17:18:38
Unit cell
26996 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) |
12.6771 +/- 0.0002 |
| b (Angstrom) |
16.0582 +/- 0.0003 |
| c (Angstrom) |
16.0851 +/- 0.0003 |
| alpha (°) |
110.3246 +/- 0.0009 |
| beta (°) |
93.1583 +/- 0.0011 |
| gamma (°) |
96.3647 +/- 0.0009 |
| Volume (A**3) |
3036.24 +/- 0.10 |
| Mosaicity (°) |
0.524 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
206 |
| Total exposure time |
134.1 minutes |
| Data collection exposure time |
132.7 minutes |
| Data collection wall-clock time |
157.9 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 80mA |
| 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° |
40 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
40 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
3 |
| Overload or incomplete profile |
813 |
| Sigma cutoff |
43 |
| High resolution limit |
91 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
7276 |
| Number of 'partial' reflections |
54920 |
| Total number of integrated reflections |
42711 |
| Total number of unique reflections |
13580 |
| Data completeness |
98.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
31.5 |
| Average Sigma(I) |
2.1 |
| Overall R-merge (linear) |
0.103 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.2 x 0.075 x 0.05 |
| Crystal Colour |
pale yellow |
| Crystal Shape |
block |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.111
|
0.106
|
| Rw |
0.955
|
0.947
|
| Max Transmission Factor |
0.986E+00
|
| Min Transmission Factor |
0.767E+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/