EPSRC National Crystallography Service

Data Collection Summary kccd2 (damien)

Summary report for Directory: home/diska/04src0091

Report generated Feb 11, 2004; 14:15:50

Unit cell

55337 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) 8.2459 +/- 0.0005

b (Angstrom) 8.2426 +/- 0.0005

c (Angstrom) 22.2025 +/- 0.0011

alpha (°) 88.697 +/- 0.004

beta (°) 88.639 +/- 0.004

gamma (°) 81.808 +/- 0.002

Volume (A**3) 1492.95 +/- 0.15
Mosaicity (°) 1.374 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	8.2459 +/- 0.0005
b (Angstrom)	8.2426 +/- 0.0005
c (Angstrom)	22.2025 +/- 0.0011
alpha (°)	88.697 +/- 0.004
beta (°)	88.639 +/- 0.004
gamma (°)	81.808 +/- 0.002
Volume (A**3)	1492.95 +/- 0.15
Mosaicity (°)	1.374 +/- 0.002

Data collection

Summary

Total number of images collected	628
Total exposure time	263.3 minutes
Data collection exposure time	260.6 minutes
Data collection wall-clock time	5.2 hours

Experimental Conditions

Wavelength	0.71073 A
Cryostat setting	120.00K
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	363	`363.0`° phi	1.000°	25 seconds	Yes
data collection	s02f	33	`33.0`° omega	1.000°	25 seconds	Yes
data collection	s03f	33	`33.0`° omega	1.000°	25 seconds	Yes
data collection	s04f	63	`63.0`° omega	1.000°	25 seconds	Yes
data collection	s05f	128	`128.0`° omega	1.000°	25 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Rejected	`51`
Zero sigma or profile test	`25`
Overload or incomplete profile	`682`
Sigma cutoff	`27`
High resolution limit	`222`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`0`
Number of 'partial' reflections	`21337`
Total number of integrated reflections	`18573`
Total number of unique reflections	`6643`
Data completeness	`97.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`44.7`
Average Sigma(I)	`3.2`
Overall R-merge (linear)	`0.121`

Crystal Information

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

SORTAV Absorption correction

Max Transmission Factor	0.97892
Min Transmission Factor	0.70238

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/