EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src073
Report generated Jan 30, 2001; 15:37:08
Unit cell
18630 reflections with 1.00°<theta<27.48° (resolution between
20.40A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
9.24980 +/- 0.00010 |
| b (Angstrom) |
9.7081 +/- 0.0002 |
| c (Angstrom) |
17.7378 +/- 0.0004 |
| alpha (°) |
93.6164 +/- 0.0008 |
| beta (°) |
90.6100 +/- 0.0008 |
| gamma (°) |
104.2579 +/- 0.0012 |
| Volume (A**3) |
1540.12 +/- 0.05 |
| Mosaicity (°) |
0.583 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
229 |
| Total exposure time |
52.9 minutes |
| Data collection exposure time |
51.9 minutes |
| Data collection wall-clock time |
78.2 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 |
| cell determination |
i01f |
10 |
10.0° phi |
1.000° |
6 seconds |
No |
| data collection |
s01f |
179 |
358.0° phi |
2.000° |
14 seconds |
Yes |
| data collection |
s02f |
17 |
34.0° omega |
2.000° |
14 seconds |
Yes |
| data collection |
s03f |
23 |
46.0° omega |
2.000° |
14 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
590 |
| Sigma cutoff |
35 |
| High resolution limit |
52 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
4951 |
| Number of 'partial' reflections |
31196 |
| Total number of integrated reflections |
23588 |
| Total number of unique reflections |
6930 |
| Data completeness |
98.4% |
| Resolution range |
20.40-0.77 A |
| Theta range |
1.00°-27.48° |
| Average Intensity |
143.5 |
| Average Sigma(I) |
5.1 |
| Overall R-merge (linear) |
0.089 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.2 x 0.12 x 0.1 |
| Crystal Colour |
yellow |
| Crystal Shape |
block (cut) |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.098
|
0.094
|
| Rw |
2.331
|
2.333
|
| Max Transmission Factor |
0.806E+00
|
| Min Transmission Factor |
0.627E+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/