EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src222
Report generated May 09, 2002; 14:43:18
Unit cell
37006 reflections with 2.91°<theta<22.99° (resolution between
7.00A and 0.91A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
9.3727 +/- 0.0009 |
| b (Angstrom) |
19.1440 +/- 0.0015 |
| c (Angstrom) |
20.249 +/- 0.002 |
| alpha (°) |
90.000 |
| beta (°) |
78.586 +/- 0.003 |
| gamma (°) |
90.000 |
| Volume (A**3) |
3561.5 +/- 0.6 |
| Mosaicity (°) |
2.562 +/- 0.005 |
Data collection
Summary
| Total number of images collected |
190 |
| Total exposure time |
10.2 hours |
| Data collection exposure time |
10.1 hours |
| Data collection wall-clock time |
10.6 hours |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| 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 |
182 |
364.0° phi |
2.000° |
200 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
25 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
74 |
| Overload or incomplete profile |
2649 |
| Sigma cutoff |
674 |
| Low resolution limit |
221 |
| High resolution limit |
11332 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
64241 |
| Total number of integrated reflections |
9969 |
| Total number of unique reflections |
2425 |
| Data completeness |
47.1% |
| Resolution range |
7.00-0.91 A |
| Theta range |
2.91°-22.99° |
| Average Intensity |
48.8 |
| Average Sigma(I) |
2.1 |
| Overall R-merge (linear) |
0.054 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.32 x 0.01 x 0.005 |
| Crystal Colour |
colourless |
| Crystal Shape |
needle |
SORTAV Absorption correction
| Max Transmission Factor |
1.01771
|
| Min Transmission Factor |
0.96089
|
SORTAV Absorption correction
| Max Transmission Factor |
1.01771
|
| Min Transmission Factor |
0.96089
|
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/