EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02sot064
Report generated May 31, 2002; 14:55:21
Unit cell
17675 reflections with 2.91°<theta<26.02° (resolution between
7.00A and 0.81A) were used for unit cell refinement
Symmetry used
in scalepack |
p222 |
| a (Angstrom) |
6.0816 +/- 0.0004 |
| b (Angstrom) |
24.8503 +/- 0.0016 |
| c (Angstrom) |
31.120 +/- 0.003 |
| alpha (°) |
90.000 |
| beta (°) |
90.000 |
| gamma (°) |
90.000 |
| Volume (A**3) |
4703.2 +/- 0.6 |
| Mosaicity (°) |
1.209 +/- 0.005 |
Data collection
Summary
| Total number of images collected |
118 |
| Total exposure time |
149.1 minutes |
| Data collection exposure time |
147.1 minutes |
| Data collection wall-clock time |
161.5 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 70mA |
| Crystal to detector distance |
40.00 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° |
80 seconds |
Yes |
| data collection |
s02f |
20 |
40.0° omega |
2.000° |
80 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
15 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
53 |
| Overload or incomplete profile |
546 |
| Sigma cutoff |
154 |
| High resolution limit |
24 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1579 |
| Number of 'partial' reflections |
29347 |
| Total number of integrated reflections |
12039 |
| Total number of unique reflections |
3930 |
| Data completeness |
74.1% |
| Resolution range |
7.00-0.81 A |
| Theta range |
2.91°-26.02° |
| Average Intensity |
13.4 |
| Average Sigma(I) |
1.5 |
| Overall R-merge (linear) |
0.076 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.2 x 0.03 x 0.03 |
| Crystal Colour |
yellow |
| Crystal Shape |
needle |
SORTAV Absorption correction
| Max Transmission Factor |
1.00684
|
| Min Transmission Factor |
0.94364
|
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/