EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00src399
Report generated Sep 27, 2000; 07:54:27
Unit cell
9455 reflections with 2.91°<theta<34.34° (resolution between
7.00A and 0.63A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
6.50510 +/- 0.00010 |
| b (Angstrom) |
10.7582 +/- 0.0003 |
| c (Angstrom) |
16.0794 +/- 0.0004 |
| alpha (°) |
100.3644 +/- 0.0010 |
| beta (°) |
101.2369 +/- 0.0010 |
| gamma (°) |
93.9689 +/- 0.0017 |
| Volume (A**3) |
1079.35 +/- 0.04 |
| Mosaicity (°) |
0.384 +/- 0.002 |
Data collection
Summary
| Total number of images collected |
282 |
| Total exposure time |
554.4 minutes |
| Data collection exposure time |
549.0 minutes |
| Data collection wall-clock time |
593.3 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 |
179 |
358.0° phi |
2.000° |
120 seconds |
Yes |
| data collection |
s02f |
24 |
48.0° omega |
2.000° |
120 seconds |
Yes |
| data collection |
s03f |
16 |
32.0° omega |
2.000° |
120 seconds |
Yes |
| data collection |
s04f |
29 |
58.0° omega |
2.000° |
120 seconds |
Yes |
| data collection |
s05f |
26 |
52.0° omega |
2.000° |
120 seconds |
Yes |
Scaling
Deleted observations
| Zero sigma or profile test |
1 |
| Overload or incomplete profile |
696 |
| Sigma cutoff |
45 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
7759 |
| Number of 'partial' reflections |
22470 |
| Total number of integrated reflections |
22234 |
| Total number of unique reflections |
5887 |
| Data completeness |
65.0% |
| Resolution range |
7.00-0.63 A |
| Theta range |
2.91°-34.34° |
| Average Intensity |
32.1 |
| Average Sigma(I) |
2.4 |
| Overall R-merge (linear) |
0.082 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.4 x 0.04 x 0.02 |
| Crystal Colour |
colourless |
| Crystal Shape |
needle |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.064
|
0.055
|
| Rw |
0.296
|
0.293
|
| Max Transmission Factor |
0.100E+01
|
| Min Transmission Factor |
0.837E+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/