EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/03src0863
Report generated Jan 07, 2004; 15:17:39
Unit cell
22736 reflections with 2.91°<theta<27.48° (resolution
between 7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
c2 |
| a (Angstrom) |
24.1976 +/- 0.0016 |
| b (Angstrom) |
10.5982 +/- 0.0007 |
| c (Angstrom) |
7.5553 +/- 0.0004 |
| alpha (°) |
90.000 |
| beta (°) |
95.147 +/- 0.003 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1929.8 +/- 0.2 |
| Mosaicity (°) |
1.035 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
535 |
| Total exposure time |
178.8 minutes |
| Data collection exposure time |
177.3 minutes |
| Data collection wall-clock time |
219.0 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Crystal to detector distance |
45.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
258 |
258.0° phi |
1.000° |
20 seconds |
Yes |
| data collection |
s02f |
134 |
134.0° omega |
1.000° |
20 seconds |
Yes |
| data collection |
s03f |
134 |
134.0° omega |
1.000° |
20 seconds |
Yes |
| Phi/Chi |
i01f - i09f |
9 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Rejected |
27 |
| Overload or incomplete profile |
360 |
| Sigma cutoff |
3 |
| High resolution limit |
4 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
11044 |
| Total number of integrated reflections |
10380 |
| Total number of unique reflections |
2322 |
| Data completeness |
99.5% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
61.4 |
| Average Sigma(I) |
2.7 |
| Overall R-merge (linear) |
0.105 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.1 x 0.04 x 0.01 |
| Crystal Colour |
yellow |
| Crystal Shape |
blade |
SORTAV Absorption correction
| Max Transmission Factor |
1.10721
|
| Min Transmission Factor |
0.87339
|
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/