EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src278

Report generated Jul 17, 2000; 20:16:16

Unit cell

26339 reflections with 2.91°<theta<30.51° (resolution between 7.00A and 0.70A) were used for unit cell refinement

Symmetry used in scalepack	p2
a (Angstrom)	13.4814 +/- 0.0003
b (Angstrom)	7.2705 +/- 0.0002
c (Angstrom)	17.7911 +/- 0.0004
alpha (°)	90.000
beta (°)	94.2664 +/- 0.0012
gamma (°)	90.000
Volume	1738.99 +/- 0.07
Mosaicity (°)	0.645 +/- 0.002

Data collection

Summary

Total number of images collected	272
Total exposure time	46.3 minutes
Data collection wall-clock time	75.5 minutes

Experimental Conditions

Wavelength (Angstrom)	0.71073
High voltage (kV)	50.00
Tube current (mA)	55.00

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	105	`105.0`° omega	1.000°	10 seconds	Yes
data collection	s02f	57	`57.0`° omega	1.000°	10 seconds	Yes
data collection	s03f	102	`102.0`° omega	1.000°	10 seconds	Yes

Final Data Set

Scale factor range	10.00-10.00
Number of 'full' reflections	`3002`
Number of 'partial' reflections	`34188`
Total number of integrated reflections	`17146`
Total number of unique reflections	`4769`
Data completeness	`83.6%`
Resolution range	7.00-0.70 A
Theta range	2.91°-30.51°
Average Intensity	`66.2`
Average Sigma(I)	`3.0`
Overall R-merge (square)	`0.055`

Crystal Information

Collection Temperature	150 K
Crystal Size	0.25 x 0.25 x 0.2
Crystal Colour	Colourless
Crystal Shape	Block

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.053	0.035
Rw	0.095	0.081
Max Transmission Factor	0.982E+00
Min Transmission Factor	0.819E+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/