EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src512

Report generated Sep 05, 2002; 13:08:16

Unit cell

44693 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) 10.7856 +/- 0.0010

b (Angstrom) 18.4651 +/- 0.0015

c (Angstrom) 19.079 +/- 0.002

alpha (°) 68.704 +/- 0.004

beta (°) 81.680 +/- 0.005

gamma (°) 82.338 +/- 0.006

Volume (A**3) 3489.5 +/- 0.6
Mosaicity (°) 1.755 +/- 0.007

Symmetry used in scalepack	p1
a (Angstrom)	10.7856 +/- 0.0010
b (Angstrom)	18.4651 +/- 0.0015
c (Angstrom)	19.079 +/- 0.002
alpha (°)	68.704 +/- 0.004
beta (°)	81.680 +/- 0.005
gamma (°)	82.338 +/- 0.006
Volume (A**3)	3489.5 +/- 0.6
Mosaicity (°)	1.755 +/- 0.007

Data collection

Summary

Total number of images collected	224
Total exposure time	74.8 minutes
Data collection exposure time	72.8 minutes
Data collection wall-clock time	105.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA
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	181	`362.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	19	`38.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			15 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`6770`
Overload or incomplete profile	`1356`
Sigma cutoff	`309`
Low resolution limit	`8`
High resolution limit	`127`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`414`
Number of 'partial' reflections	`105745`
Total number of integrated reflections	`33742`
Total number of unique reflections	`12172`
Data completeness	`75.4%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`2.5`
Average Sigma(I)	`1.3`
Overall R-merge (linear)	`0.190`

Crystal Information

Collection Temperature	120 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction

Max Transmission Factor	0.78484
Min Transmission Factor	0.75230

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/