EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src426
Report generated Oct 04, 2000; 12:48:11
Unit cell
19216 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
10.3490 +/- 0.0002 |
| b (Angstrom) |
12.0808 +/- 0.0003 |
| c (Angstrom) |
15.0992 +/- 0.0004 |
| alpha (°) |
91.0046 +/- 0.0008 |
| beta (°) |
103.0749 +/- 0.0008 |
| gamma (°) |
90.7177 +/- 0.0018 |
| Volume (A**3) |
1838.28 +/- 0.08 |
| Mosaicity (°) |
0.584 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
226 |
| Total exposure time |
74.8 minutes |
| Data collection exposure time |
73.5 minutes |
| Data collection wall-clock time |
100.3 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50.00kV 60.00mA |
| 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 |
181 |
362.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
20 seconds |
Yes |
| data collection |
s03f |
21 |
42.0° omega |
2.000° |
20 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
641 |
| Sigma cutoff |
28 |
| High resolution limit |
39 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
6003 |
| Number of 'partial' reflections |
35770 |
| Total number of integrated reflections |
27403 |
| Total number of unique reflections |
8255 |
| Data completeness |
98.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
55.2 |
| Average Sigma(I) |
2.7 |
| Overall R-merge (linear) |
0.053 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.2 x 0.1 x 0.1 |
| Crystal Colour |
yellow |
| Crystal Shape |
block |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.044
|
0.042
|
| Rw |
0.463
|
0.463
|
| Max Transmission Factor |
0.960E+00
|
| Min Transmission Factor |
0.883E+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/