EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src192

Report generated Feb 27, 2001; 12:53:50

Unit cell

12826 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 11.0425 +/- 0.0002

b (Angstrom) 15.4028 +/- 0.0003

c (Angstrom) 16.0274 +/- 0.0004

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 2726.03 +/- 0.10
Mosaicity (°) 0.520 +/- 0.002

Symmetry used in scalepack	p222
a (Angstrom)	11.0425 +/- 0.0002
b (Angstrom)	15.4028 +/- 0.0003
c (Angstrom)	16.0274 +/- 0.0004
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	2726.03 +/- 0.10
Mosaicity (°)	0.520 +/- 0.002

Data collection

Summary

Total number of images collected	117
Total exposure time	38.1 minutes
Data collection exposure time	36.7 minutes
Data collection wall-clock time	52.5 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 90.00mA
Crystal to detector distance	35.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	89	`178.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	20	`40.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`3`
Overload or incomplete profile	`478`
Sigma cutoff	`7`
High resolution limit	`9`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`11131`
Number of 'partial' reflections	`14658`
Total number of integrated reflections	`17663`
Total number of unique reflections	`3468`
Data completeness	`98.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`80.7`
Average Sigma(I)	`2.8`
Overall R-merge (linear)	`0.068`

Crystal Information

Collection Temperature	150 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.080	0.071
Rw	0.088	0.081
Max Transmission Factor	0.872E+00
Min Transmission Factor	0.761E+00

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/