EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01sot003
Report generated Jan 23, 2001; 11:28:38
Unit cell
35413 reflections with 1.02°<theta<30.51° (resolution between
20.00A and 0.70A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
13.3411 +/- 0.0013 |
| b (Angstrom) |
11.709 +/- 0.002 |
| c (Angstrom) |
14.291 +/- 0.002 |
| alpha (°) |
90.000 |
| beta (°) |
115.857 +/- 0.005 |
| gamma (°) |
90.000 |
| Volume (A**3) |
2008.9 +/- 0.5 |
| Mosaicity (°) |
3.464 +/- 0.008 |
Data collection
Summary
| Total number of images collected |
99 |
| Total exposure time |
62.3 minutes |
| Data collection exposure time |
61.0 minutes |
| Data collection wall-clock time |
71.7 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 90.00mA |
| 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 |
91 |
182.0° phi |
2.000° |
40 seconds |
Yes |
Scaling
Deleted observations
| Zero sigma or profile test |
34 |
| Overload or incomplete profile |
1299 |
| Sigma cutoff |
498 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
52996 |
| Total number of integrated reflections |
10081 |
| Total number of unique reflections |
3973 |
| Data completeness |
62.1% |
| Resolution range |
20.00-0.70 A |
| Theta range |
1.02°-30.51° |
| Average Intensity |
35.9 |
| Average Sigma(I) |
3.1 |
| Overall R-merge (linear) |
0.140 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.18 x 0.12 x 0.04 |
| Crystal Colour |
colourless |
| Crystal Shape |
plate |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.134
|
0.075
|
| Rw |
0.132
|
0.113
|
| Max Transmission Factor |
0.469E+00
|
| Min Transmission Factor |
0.469E+00
|
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/