EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/03src0042

Report generated Feb 04, 2003; 07:31:50

Unit cell

8966 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 8.76880 +/- 0.00010

b (Angstrom) 18.3226 +/- 0.0006

c (Angstrom) 10.4939 +/- 0.0003

alpha (°) 90.000

beta (°) 107.3714 +/- 0.0018

gamma (°) 90.000

Volume (A**3) 1609.13 +/- 0.07

Mosaicity (°) 0.368 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	8.76880 +/- 0.00010
b (Angstrom)	18.3226 +/- 0.0006
c (Angstrom)	10.4939 +/- 0.0003
alpha (°)	90.000
beta (°)	107.3714 +/- 0.0018
gamma (°)	90.000
Volume (A**3)	1609.13 +/- 0.07
Mosaicity (°)	0.368 +/- 0.002

Data collection

Summary

Total number of images collected	174
Total exposure time	56.8 minutes
Data collection exposure time	55.9 minutes
Data collection wall-clock time	71.0 minutes

Experimental Conditions

Wavelength	0.71073 A
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	126	`252.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	17	`34.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	23	`46.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			6 seconds

Scalepack Scaling

Deleted observations

Rejected	`14`
Overload or incomplete profile	`480`
Sigma cutoff	`14`
High resolution limit	`26`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`14873`
Number of 'partial' reflections	`5470`
Total number of integrated reflections	`19666`
Total number of unique reflections	`3802`
Data completeness	`99.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`70.8`
Average Sigma(I)	`2.3`
Overall R-merge (linear)	`0.072`

Crystal Information

Collection Temperature	120 K
Crystal Size	0.4 x 0.18 x 0.12
Crystal Colour	colourless
Crystal Shape	rod

SORTAV Absorption correction

Max Transmission Factor	0.80490
Min Transmission Factor	0.62056

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/