EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src404
Report generated Sep 20, 2000; 07:47:38
Unit cell
10967 reflections with 2.91°<theta<43.11° (resolution between
7.00A and 0.52A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
10.8189 +/- 0.0002 |
| b (Angstrom) |
10.8238 +/- 0.0002 |
| c (Angstrom) |
16.4884 +/- 0.0003 |
| alpha (°) |
90.000 |
| beta (°) |
108.8958 +/- 0.0008 |
| gamma (°) |
90.000 |
| Volume (A**3) |
1826.76 +/- 0.06 |
| Mosaicity (°) |
0.338 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
193 |
| Total exposure time |
63.7 minutes |
| Data collection exposure time |
62.3 minutes |
| Data collection wall-clock time |
84.1 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 80.00mA |
| 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 |
95 |
95.0° omega |
1.000° |
20 seconds |
Yes |
| data collection |
s02f |
90 |
90.0° omega |
1.000° |
20 seconds |
Yes |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
6712 |
| Number of 'partial' reflections |
14155 |
| Total number of integrated reflections |
12963 |
| Total number of unique reflections |
4963 |
| Data completeness |
35.2% |
| Resolution range |
7.00-0.52 A |
| Theta range |
2.91°-43.11° |
| Average Intensity |
58.3 |
| Average Sigma(I) |
3.6 |
| Overall R-merge (linear) |
0.060 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.2 x 0.2 x 0.1 |
| Crystal Colour |
Colourless |
| Crystal Shape |
Block
|
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.075
|
0.061
|
| Rw |
0.092
|
0.082
|
| Max Transmission Factor |
0.937E+00
|
| Min Transmission Factor |
0.828E+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/