EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/02src143
Report generated Apr 04, 2002; 09:06:44
Unit cell
10147 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) |
14.7341 +/- 0.0002 |
| b (Angstrom) |
11.2352 +/- 0.0002 |
| c (Angstrom) |
19.3377 +/- 0.0003 |
| alpha (°) |
90.000 |
| beta (°) |
111.8783 +/- 0.0006 |
| gamma (°) |
90.000 |
| Volume (A**3) |
2970.62 +/- 0.08 |
| Mosaicity (°) |
0.4400 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
114 |
| Total exposure time |
30.0 minutes |
| Data collection exposure time |
28.6 minutes |
| Data collection wall-clock time |
42.2 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 55mA |
| Crystal to detector distance |
33.20 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
106 |
212.0° phi |
2.000° |
16 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Overload or incomplete profile |
558 |
| Sigma cutoff |
75 |
| High resolution limit |
20 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
3154 |
| Number of 'partial' reflections |
22270 |
| Total number of integrated reflections |
18037 |
| Total number of unique reflections |
7000 |
| Data completeness |
98.0% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
345.1 |
| Average Sigma(I) |
10.0 |
| Overall R-merge (linear) |
0.039 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.25 x 0.25 x 0.2 |
| Crystal Colour |
colourless |
| Crystal Shape |
block |
SORTAV Absorption correction
| Max Transmission Factor |
0.84351
|
| Min Transmission Factor |
0.78297
|
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/