EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src110
Report generated Mar 12, 2002; 18:37:37
Unit cell
6500 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) |
9.2892 +/- 0.0002 |
| b (Angstrom) |
9.6862 +/- 0.0002 |
| c (Angstrom) |
16.7860 +/- 0.0006 |
| alpha (°) |
90.000 |
| beta (°) |
92.1111 +/- 0.0010 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1509.33 +/- 0.07 |
| Mosaicity (°) |
0.404 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
116 |
| Total exposure time |
109.7 minutes |
| Data collection exposure time |
108.4 minutes |
| Data collection wall-clock time |
123.4 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 70mA |
| 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 |
90 |
180.0° phi |
2.000° |
60 seconds |
Yes |
| data collection |
s02f |
18 |
36.0° omega |
2.000° |
60 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
206 |
| Sigma cutoff |
10 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
2624 |
| Number of 'partial' reflections |
13333 |
| Total number of integrated reflections |
11621 |
| Total number of unique reflections |
3624 |
| Data completeness |
98.1% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
72.3 |
| Average Sigma(I) |
3.8 |
| Overall R-merge (linear) |
0.050 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.28 x 0.05 x 0.02 |
| Crystal Colour |
colourless |
| Crystal Shape |
blade |
SORTAV Absorption correction
| Max Transmission Factor |
0.99547
|
| Min Transmission Factor |
0.96413
|
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/