EPSRC National Crystallography Service
Data Collection Summary kccd2 (damien)
Summary report for Directory: home/diska/02src843
Report generated Jan 15, 2003; 14:13:25
Unit cell
23923 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) |
8.5913 +/- 0.0002 |
| b (Angstrom) |
7.70080 +/- 0.00010 |
| c (Angstrom) |
30.6189 +/- 0.0006 |
| alpha (°) |
90.000 |
| beta (°) |
91.7599 +/- 0.0008 |
| gamma (°) |
90.000 |
| Volume (A**3) |
2024.79 +/- 0.07 |
| Mosaicity (°) |
0.4580 +/- 0.0010 |
Data collection
Summary
| Total number of images collected |
500 |
| Total exposure time |
127.4 minutes |
| Data collection exposure time |
124.7 minutes |
| Data collection wall-clock time |
164.5 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Crystal to detector distance |
40.00 mm |
Scans
| Type |
Name |
# images |
Total
Rotation |
Per frame
Rotation |
Exposure
per frame |
Used in
scaling |
| data collection |
s01f |
238 |
238.0° phi |
1.000° |
15 seconds |
Yes |
| data collection |
s02f |
129 |
129.0° omega |
1.000° |
15 seconds |
Yes |
| data collection |
s03f |
125 |
125.0° omega |
1.000° |
15 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
20 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
6 |
| Overload or incomplete profile |
665 |
| Sigma cutoff |
75 |
| High resolution limit |
26 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
5332 |
| Number of 'partial' reflections |
35493 |
| Total number of integrated reflections |
21969 |
| Total number of unique reflections |
4944 |
| Data completeness |
99.6% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
60.9 |
| Average Sigma(I) |
3.1 |
| Overall R-merge (linear) |
0.074 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.20 x 0.18 x 0.06 |
| Crystal Colour |
Yellow |
| Crystal Shape |
Slab |
SORTAV Absorption correction
| Max Transmission Factor |
0.94482
|
| Min Transmission Factor |
0.90219
|
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/