EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/00mau005
Report generated Nov 24, 2000; 15:31:44
Unit cell
3185 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p2 |
| a (Angstrom) |
6.9056 +/- 0.0002 |
| b (Angstrom) |
8.6519 +/- 0.0003 |
| c (Angstrom) |
12.8184 +/- 0.0006 |
| alpha (°) |
90.000 |
| beta (°) |
94.4109 +/- 0.0015 |
| gamma (°) |
90.000 |
| Volume (A**3) |
763.59 +/- 0.05 |
| Mosaicity (°) |
0.409 +/- 0.003 |
Data collection
Summary
| Total number of images collected |
125 |
| Total exposure time |
40.8 minutes |
| Data collection exposure time |
39.4 minutes |
| Data collection wall-clock time |
54.3 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 |
101 |
202.0° phi |
2.000° |
20 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
20 seconds |
Yes |
Scaling
Deleted observations
| Overload or incomplete profile |
98 |
| Sigma cutoff |
5 |
| High resolution limit |
6 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
1280 |
| Number of 'partial' reflections |
7355 |
| Total number of integrated reflections |
6317 |
| Total number of unique reflections |
1845 |
| Data completeness |
98.9% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
90.4 |
| Average Sigma(I) |
3.8 |
| Overall R-merge (linear) |
0.044 |
Crystal Information
| Collection Temperature |
150 K |
| Crystal Size |
0.4 x 0.12 x 0.08 |
| Crystal Colour |
orange |
| Crystal Shape |
needle |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.046
|
0.039
|
| Rw |
0.551
|
0.549
|
| Max Transmission Factor |
0.897E+00
|
| Min Transmission Factor |
0.803E+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/