EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src334
Report generated May 27, 2002; 07:50:48
Unit cell
4209 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) |
5.14490 +/- 0.00010 |
| b (Angstrom) |
10.2655 +/- 0.0003 |
| c (Angstrom) |
11.7941 +/- 0.0003 |
| alpha (°) |
104.7619 +/- 0.0010 |
| beta (°) |
98.9520 +/- 0.0011 |
| gamma (°) |
101.3293 +/- 0.0015 |
| Volume (A**3) |
576.55 +/- 0.03 |
| Mosaicity (°) |
0.420 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
183 |
| Total exposure time |
89.5 minutes |
| Data collection exposure time |
88.1 minutes |
| Data collection wall-clock time |
113.7 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 65mA |
| 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° |
30 seconds |
Yes |
| data collection |
s02f |
23 |
46.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s03f |
22 |
44.0° omega |
2.000° |
30 seconds |
Yes |
| data collection |
s04f |
39 |
78.0° omega |
2.000° |
30 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
234 |
| Sigma cutoff |
28 |
| High resolution limit |
3 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4603 |
| Number of 'partial' reflections |
5834 |
| Total number of integrated reflections |
7110 |
| Total number of unique reflections |
2622 |
| Data completeness |
98.5% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
314.3 |
| Average Sigma(I) |
8.7 |
| Overall R-merge (linear) |
0.080 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.5 x 0.25 x 0.2 |
| Crystal Colour |
COLOURLESS |
| Crystal Shape |
BLOCK |
SORTAV Absorption correction
| Max Transmission Factor |
1.09953
|
| Min Transmission Factor |
0.83200
|
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/