EPSRC National Crystallography Service |
Data Collection Summary kccd1 (dellboy) |
Symmetry used in scalepack | p1 |
---|---|
a (Angstrom) | 10.2222 +/- 0.0002 |
b (Angstrom) | 12.4363 +/- 0.0003 |
c (Angstrom) | 19.6192 +/- 0.0005 |
alpha (°) | 83.7804 +/- 0.0013 |
beta (°) | 86.1256 +/- 0.0015 |
gamma (°) | 77.7912 +/- 0.0013 |
Volume (A**3) | 2420.80 +/- 0.10 |
Mosaicity (°) | 0.4340 +/- 0.0010 |
Total number of images collected | 340 |
---|---|
Total exposure time | 13.0 hours |
Data collection exposure time | 12.9 hours |
Data collection wall-clock time | 13.5 hours |
Wavelength | 0.71073 A |
---|---|
Crystal to detector distance | 35.00 mm |
Type | Name | # images | Total Rotation | Per frame Rotation | Exposure per frame | Used in scaling |
---|---|---|---|---|---|---|
data collection | s01f | 181 | 362.0° phi | 2.000° | 140 seconds | Yes |
data collection | s02f | 17 | 34.0° omega | 2.000° | 140 seconds | Yes |
data collection | s03f | 16 | 32.0° omega | 2.000° | 140 seconds | Yes |
data collection | s04f | 28 | 56.0° omega | 2.000° | 140 seconds | Yes |
data collection | s05f | 60 | 120.0° omega | 2.000° | 140 seconds | Yes |
data collection | s06f | 30 | 60.0° omega | 2.000° | 140 seconds | Yes |
Phi/Chi | i01f - i08f | 8 | 20 seconds |
Rejected | 897 |
---|---|
Zero sigma or profile test | 324 |
Overload or incomplete profile | 820 |
Sigma cutoff | 230 |
High resolution limit | 57 |
Scale factor range | 6.00-10.28 |
---|---|
Number of 'full' reflections | 32991 |
Number of 'partial' reflections | 14997 |
Total number of integrated reflections | 45027 |
Total number of unique reflections | 11064 |
Data completeness | 99.9% |
Resolution range | 7.00-0.77 A |
Theta range | 2.91°-27.48° |
Average Intensity | 33.3 |
Average Sigma(I) | 1.8 |
Overall R-merge (linear) | 0.068 |
Before rejection, 46264 reflections total and 11106 unique
After rejection, 45290 reflections total and 11102 unique
Run 2-theta R(int) Incid. factors Diffr. factors K Total I>2sig(I) 1 11.8 0.0628 0.871 - 0.944 0.966 - 1.210 1.245 25330 18045 2 11.2 0.0760 0.909 - 0.972 0.983 - 1.217 1.305 2191 1490 3 11.2 0.0864 0.721 - 0.784 0.973 - 1.130 1.389 1410 859 4 11.2 0.0694 0.899 - 0.951 0.977 - 1.240 1.264 3810 2638 5 11.2 0.0651 0.865 - 0.952 0.966 - 1.274 1.272 8463 5941 6 11.2 0.0676 0.909 - 0.971 0.966 - 1.322 1.287 4086 2850Ratio of minimum to maximum apparent transmission: 0.731017
  Group   | Service   |
---|---|
  Operator   | Louise Male   |
  Sample Owner   | Dr Alan Kennedy   |
  Local Code   | CuH6AE1   |
  Formula   | C36 H57 S3 N5 O3 Cu1   |
  Crystal Colour   | Pale Blue   |
  Crystal Habit   | Slab   |
  Crystal Size   | 0.16 x 0.16 x 0.06 (mm3)  |
  Temperature   | 120(K)  |
  Generator   | 50 (kV)   85 (mA)  |
  Primary Solvent   |   |
  Other Solvents   |   |