EPSRC National Crystallography Service

Data Collection Summary kccd1 (dellboy)

Summary report for Directory: diska/04src0335

Report generated Apr 21, 2004; 08:37:56

Unit cell

15090 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) 10.0688 +/- 0.0002

b (Angstrom) 12.2400 +/- 0.0002

c (Angstrom) 14.7799 +/- 0.0003

alpha (°) 90.000

beta (°) 100.8999 +/- 0.0010

gamma (°) 90.000

Volume (A**3) 1788.64 +/- 0.06
Mosaicity (°) 0.3640 +/- 0.0010

Symmetry used in scalepack	p2
a (Angstrom)	10.0688 +/- 0.0002
b (Angstrom)	12.2400 +/- 0.0002
c (Angstrom)	14.7799 +/- 0.0003
alpha (°)	90.000
beta (°)	100.8999 +/- 0.0010
gamma (°)	90.000
Volume (A**3)	1788.64 +/- 0.06
Mosaicity (°)	0.3640 +/- 0.0010

Data collection

Summary

Total number of images collected	379
Total exposure time	12.5 hours
Data collection exposure time	12.4 hours
Data collection wall-clock time	13.0 hours

Experimental Conditions

Wavelength	0.71073 A
Crystal to detector distance	40.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	161	`241.5`° phi	1.500°	120 seconds	Yes
data collection	s02f	42	`63.0`° omega	1.500°	120 seconds	Yes
data collection	s03f	82	`123.0`° omega	1.500°	120 seconds	Yes
data collection	s04f	86	`129.0`° omega	1.500°	120 seconds	Yes
Phi/Chi	i01f - i08f	8			40 seconds

Scalepack Scaling

Deleted observations

Rejected	`5`
Zero sigma or profile test	`2`
Overload or incomplete profile	`516`
Sigma cutoff	`9`
High resolution limit	`8`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`16791`
Number of 'partial' reflections	`8546`
Total number of integrated reflections	`24622`
Total number of unique reflections	`4295`
Data completeness	`99.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`98.8`
Average Sigma(I)	`2.5`
Overall R-merge (linear)	`0.055`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	0.70327
Min Transmission Factor	0.67001

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/