EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00src244

Report generated Jun 27, 2000; 15:26:18

Unit cell

7201 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)	8.71760 +/- 0.00010
b (Angstrom)	13.4265 +/- 0.0002
c (Angstrom)	16.1511 +/- 0.0004
alpha (°)	95.5550 +/- 0.0008
beta (°)	101.9902 +/- 0.0008
gamma (°)	104.5176 +/- 0.0011
Volume	1767.89 +/- 0.06
Mosaicity (°)	0.306 +/- 0.002

Data collection

Summary

Total number of images collected	159
Total exposure time	52.2 minutes
Data collection wall-clock time	73.8 minutes

Experimental Conditions

Wavelength (Angstrom)	0.71073
High voltage (kV)	50.00
Tube current (mA)	90.00

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	54	`108.0`° omega	2.000°	20 seconds	Yes
data collection	s02f	46	`92.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	51	`102.0`° omega	2.000°	20 seconds	Yes

Final Data Set

Scale factor range	10.00-10.00
Number of 'full' reflections	`15410`
Number of 'partial' reflections	`9751`
Total number of integrated reflections	`19796`
Total number of unique reflections	`7881`
Data completeness	`97.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`22.3`
Average Sigma(I)	`1.6`
Overall R-merge (square)	`0.035`

Crystal Information

Collection Temperature	150 K
Crystal Size	0.3 x 0.2 x 0.15
Crystal Colour	Yellow
Crystal Shape	Prism

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.034	0.031
Rw	0.127	0.126
Max Transmission Factor	0.991E+00
Min Transmission Factor	0.945E+00

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/