EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src154
Report generated Apr 05, 2002; 23:23:59
Unit cell
68062 reflections with 1.02°<theta<21.97° (resolution between
20.00A and 0.95A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
10.0338 +/- 0.0009 |
| b (Angstrom) |
14.3360 +/- 0.0014 |
| c (Angstrom) |
19.671 +/- 0.002 |
| alpha (°) |
86.339 +/- 0.004 |
| beta (°) |
75.236 +/- 0.005 |
| gamma (°) |
69.520 +/- 0.008 |
| Volume (A**3) |
2562.1 +/- 0.5 |
| Mosaicity (°) |
2.198 +/- 0.005 |
Data collection
Summary
| Total number of images collected |
346 |
| Total exposure time |
340.5 minutes |
| Data collection exposure time |
337.2 minutes |
| Data collection wall-clock time |
380.7 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 70mA |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Detector
distance |
Used in
scaling |
| cell determination |
i01f |
10 |
10.0° phi |
1.000° |
20 seconds |
45.00 mm |
No |
| data collection |
s01f |
336 |
168.0° phi |
0.500° |
60 seconds |
30.00 mm |
Yes |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
202 |
| Sigma cutoff |
770 |
| High resolution limit |
694 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
0 |
| Number of 'partial' reflections |
99125 |
| Total number of integrated reflections |
9677 |
| Total number of unique reflections |
5742 |
| Data completeness |
92.2% |
| Resolution range |
20.00-0.95 A |
| Theta range |
1.02°-21.97° |
| Average Intensity |
56.9 |
| Average Sigma(I) |
4.0 |
| Overall R-merge (linear) |
0.053 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.1 x 0.06 x 0.01 |
| Crystal Colour |
orange |
| Crystal Shape |
plate |
SORTAV Absorption correction
| Max Transmission Factor |
1.14115
|
| Min Transmission Factor |
0.92118
|
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/