EPSRC National Crystallography Service
Data Collection Summary
Summary report for Directory: diska/01src685
Report generated Jul 17, 2001; 14:04:14
Unit cell
13451 reflections with 2.91°<theta<27.48° (resolution between
7.00A and 0.77A) were used for unit cell refinement
Symmetry used
in scalepack |
p1 |
| a (Angstrom) |
6.9951 +/- 0.0004 |
| b (Angstrom) |
9.7142 +/- 0.0005 |
| c (Angstrom) |
16.2552 +/- 0.0011 |
| alpha (°) |
78.602 +/- 0.002 |
| beta (°) |
85.273 +/- 0.002 |
| gamma (°) |
82.743 +/- 0.003 |
| Volume (A**3) |
1072.24 +/- 0.11 |
| Mosaicity (°) |
0.819 +/- 0.004 |
Data collection
Summary
| Total number of images collected |
224 |
| Total exposure time |
146.1 minutes |
| Data collection exposure time |
144.8 minutes |
| Data collection wall-clock time |
175.2 minutes |
Experimental Conditions
| Wavelength |
0.71073 A |
| Generator setting |
50kV 50mA |
| 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 |
179 |
358.0° phi |
2.000° |
40 seconds |
Yes |
| data collection |
s02f |
16 |
32.0° omega |
2.000° |
40 seconds |
Yes |
| data collection |
s03f |
21 |
42.0° omega |
2.000° |
40 seconds |
Yes |
| Phi/Chi |
i01f - i08f |
8 |
|
|
10 seconds |
Scalepack Scaling
Deleted observations
| Zero sigma or profile test |
10 |
| Overload or incomplete profile |
358 |
| Sigma cutoff |
29 |
Final Data Set
| Scale factor |
10.00 |
| Number of 'full' reflections |
2664 |
| Number of 'partial' reflections |
25051 |
| Total number of integrated reflections |
15957 |
| Total number of unique reflections |
4787 |
| Data completeness |
96.6% |
| Resolution range |
7.00-0.77 A |
| Theta range |
2.91°-27.48° |
| Average Intensity |
11.8 |
| Average Sigma(I) |
1.6 |
| Overall R-merge (linear) |
0.172 |
Crystal Information
| Collection Temperature |
120 K |
| Crystal Size |
0.24 x 0.06 x 0.04 |
| Crystal Colour |
colourless |
| Crystal Shape |
rod |
SORTAV Absorption correction Summary
| R(merge) on F2 |
Before
|
After
|
| R |
0.141
|
0.139
|
| Rw |
1.783
|
1.788
|
| Max Transmission Factor |
0.799. A(
|
| Min Transmission Factor |
0.799. A(
|
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/