EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/03src0341

Report generated Aug 26, 2003; 09:06:27

Unit cell

90324 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) 7.94110 +/- 0.00010

b (Angstrom) 19.2444 +/- 0.0002

c (Angstrom) 19.4389 +/- 0.0002

alpha (°) 111.1901 +/- 0.0006

beta (°) 101.5712 +/- 0.0005

gamma (°) 92.2622 +/- 0.0006

Volume (A**3) 2693.07 +/- 0.05
Mosaicity (°) 0.7170 +/- 0.0010

Symmetry used in scalepack	p1
a (Angstrom)	7.94110 +/- 0.00010
b (Angstrom)	19.2444 +/- 0.0002
c (Angstrom)	19.4389 +/- 0.0002
alpha (°)	111.1901 +/- 0.0006
beta (°)	101.5712 +/- 0.0005
gamma (°)	92.2622 +/- 0.0006
Volume (A**3)	2693.07 +/- 0.05
Mosaicity (°)	0.7170 +/- 0.0010

Data collection

Summary

Total number of images collected	777
Total exposure time	16.2 hours
Data collection exposure time	16.1 hours
Data collection wall-clock time	17.1 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	242	`363.0`° phi	1.500°	75 seconds	Yes
data collection	s02f	24	`36.0`° omega	1.500°	75 seconds	Yes
data collection	s03f	22	`33.0`° omega	1.500°	75 seconds	Yes
data collection	s04f	86	`129.0`° omega	1.500°	75 seconds	Yes
data collection	s05f	46	`69.0`° omega	1.500°	75 seconds	Yes
data collection	s06f	85	`127.5`° omega	1.500°	75 seconds	Yes
data collection	s07f	84	`126.0`° omega	1.500°	75 seconds	Yes
data collection	s08f	54	`81.0`° omega	1.500°	75 seconds	Yes
data collection	s09f	41	`61.5`° omega	1.500°	75 seconds	Yes
data collection	s10f	85	`127.5`° omega	1.500°	75 seconds	Yes
Phi/Chi	i01f - i08f	8			40 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`13`
Overload or incomplete profile	`2204`
Sigma cutoff	`419`
High resolution limit	`708`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`16300`
Number of 'partial' reflections	`131738`
Total number of integrated reflections	`77238`
Total number of unique reflections	`12221`
Data completeness	`99.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`70.1`
Average Sigma(I)	`2.7`
Overall R-merge (linear)	`0.148`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	1.10475
Min Transmission Factor	0.74797

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/