EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src283
Report generated May 17, 2002; 15:19:53
Unit cell
15336 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p222 |
| a (Angstrom) |
9.59230 +/- 0.00010 |
| b (Angstrom) |
12.1886 +/- 0.0002 |
| c (Angstrom) |
31.3227 +/- 0.0005 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
3662.15 +/- 0.09 |
| Mosaicity (°) |
0.3790 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
319 |
| Total exposure time |
28.1 minutes |
| Data collection exposure time |
27.0 minutes |
| Data collection wall-clock time |
67.1 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 85mA |
| Crystal to detector distance |
50.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
95 |
95.0° omega |
1.000° |
5 seconds |
Yes |
| data collection |
s02f |
133 |
133.0° omega |
1.000° |
5 seconds |
Yes |
| data collection |
s03f |
83 |
83.0° omega |
1.000° |
5 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
8 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
862 |
| Sigma cutoff |
58 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
9081 |
| Number of 'partial' reflections |
19389 |
| Total number of integrated reflections |
17026 |
| Total number of unique reflections |
4599 |
| Data completeness |
96.9% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
106.7 |
| Average Sigma(I) |
3.8 |
| Overall R-merge (linear) |
0.050 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.35 x 0.30 x 0.25 |
| Crystal Colour |
Orange |
| Crystal Shape |
Block |
SORTAV Absorption correction
| Max Transmission Factor |
0.72498
|
| Min Transmission Factor |
0.65641
|
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/