EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src443r
Report generated Aug 20, 2002; 14:50:10
Unit cell
11558 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) |
11.2727 +/- 0.0005 |
| b (Angstrom) |
12.4390 +/- 0.0006 |
| c (Angstrom) |
13.0384 +/- 0.0008 |
| alpha (°) |
65.861 +/- 0.002 |
| beta (°) |
82.080 +/- 0.002 |
| gamma (°) |
86.288 +/- 0.003 |
| Volume (A**3) |
1652.40 +/- 0.15 |
| Mosaicity (°) |
0.622 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
258 |
| Total exposure time |
127.9 minutes |
| Data collection exposure time |
125.9 minutes |
| Data collection wall-clock time |
167.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 90mA |
| Crystal to detector distance |
35.00 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° |
30 seconds |
Yes |
| data collection |
s02f |
27 |
54.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s03f |
17 |
34.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s04f |
25 |
50.0° omega |
2.000° |
30 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
15 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
1180 |
| Overload or incomplete profile |
457 |
| Sigma cutoff |
101 |
| High resolution limit |
11 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
6380 |
| Number of 'partial' reflections |
29987 |
| Total number of integrated reflections |
22059 |
| Total number of unique reflections |
7099 |
| Data completeness |
91.7% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
4.0 |
| Average Sigma(I) |
1.1 |
| Overall R-merge (linear) |
0.181 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.22 x 0.16 x 0.04 |
| Crystal Colour |
Orange |
| Crystal Shape |
Blade |
SORTAV Absorption correction
| Max Transmission Factor |
1.00951
|
| Min Transmission Factor |
0.97037
|
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/