EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src586

Report generated Sep 28, 2002; 17:25:27

Unit cell

23546 reflections with 2.91°<theta<25.35° (resolution between 7.00A and 0.83A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 7.9701 +/- 0.0003

b (Angstrom) 16.3117 +/- 0.0008

c (Angstrom) 21.5856 +/- 0.0013

alpha (°) 90.000

beta (°) 90.8100 +/- 0.0017

gamma (°) 90.000

Volume (A**3) 2806.0 +/- 0.2

Mosaicity (°) 0.880 +/- 0.004

Symmetry used in scalepack	p2
a (Angstrom)	7.9701 +/- 0.0003
b (Angstrom)	16.3117 +/- 0.0008
c (Angstrom)	21.5856 +/- 0.0013
alpha (°)	90.000
beta (°)	90.8100 +/- 0.0017
gamma (°)	90.000
Volume (A**3)	2806.0 +/- 0.2
Mosaicity (°)	0.880 +/- 0.004

Data collection

Summary

Total number of images collected	149
Total exposure time	6.4 hours
Data collection exposure time	6.3 hours
Data collection wall-clock time	6.6 hours

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA
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	123	`246.0`° phi	2.000°	160 seconds	Yes
data collection	s02f	18	`36.0`° omega	2.000°	160 seconds	Yes
Phi/Chi	i01f - i08f	8			50 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`28`
Overload or incomplete profile	`504`
Sigma cutoff	`115`
High resolution limit	`63`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`3281`
Number of 'partial' reflections	`43417`
Total number of integrated reflections	`25769`
Total number of unique reflections	`5294`
Data completeness	`99.6%`
Resolution range	7.00-0.83 A
Theta range	2.91°-25.35°
Average Intensity	`9.3`
Average Sigma(I)	`1.0`
Overall R-merge (linear)	`0.137`

Crystal Information

Collection Temperature	120 K
Crystal Size	0.12 x 0.08 x 0.01
Crystal Colour	orange
Crystal Shape	plate

SORTAV Absorption correction

Max Transmission Factor	0.95057
Min Transmission Factor	0.88030

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/