EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/02src297u

Report generated Jun 13, 2002; 11:07:52

Unit cell

24553 reflections with 2.91°<theta<26.73° (resolution between 7.00A and 0.79A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 9.7777 +/- 0.0002

b (Angstrom) 18.3776 +/- 0.0003

c (Angstrom) 22.5419 +/- 0.0006

alpha (°) 75.9705 +/- 0.0010

beta (°) 78.7618 +/- 0.0009

gamma (°) 74.8356 +/- 0.0010

Volume (A**3) 3755.34 +/- 0.14
Mosaicity (°) 0.670 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	9.7777 +/- 0.0002
b (Angstrom)	18.3776 +/- 0.0003
c (Angstrom)	22.5419 +/- 0.0006
alpha (°)	75.9705 +/- 0.0010
beta (°)	78.7618 +/- 0.0009
gamma (°)	74.8356 +/- 0.0010
Volume (A**3)	3755.34 +/- 0.14
Mosaicity (°)	0.670 +/- 0.002

Data collection

Summary

Total number of images collected	509
Total exposure time	12.3 hours
Data collection exposure time	12.3 hours
Data collection wall-clock time	13.4 hours

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 80mA
Crystal to detector distance	80.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	226	`361.6`° phi	1.600°	88 seconds	Yes
data collection	s02f	115	`184.0`° omega	1.600°	88 seconds	Yes
data collection	s03f	106	`169.6`° omega	1.600°	88 seconds	Yes
data collection	s04f	54	`86.4`° omega	1.600°	88 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile	`1146`
Sigma cutoff	`106`
High resolution limit	`1`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`12608`
Number of 'partial' reflections	`34414`
Total number of integrated reflections	`28522`
Total number of unique reflections	`14377`
Data completeness	`89.3%`
Resolution range	7.00-0.79 A
Theta range	2.91°-26.73°
Average Intensity	`79.6`
Average Sigma(I)	`4.6`
Overall R-merge (linear)	`0.080`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	0.69890
Min Transmission Factor	0.60750

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/