EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00sot057r

Report generated Jun 12, 2000; 12:20:07

Unit cell

12032 reflections with 2.91°<theta<27.10° (resolution between 7.00A and 0.78A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 11.7383 +/- 0.0003

b (Angstrom) 10.1001 +/- 0.0002

c (Angstrom) 21.5543 +/- 0.0007

alpha (°) 90.000

beta (°) 92.9820 +/- 0.0009

gamma (°) 90.000

Volume 2551.97 +/- 0.12
Mosaicity (°) 0.411 +/- 0.002

Data collection

Summary

Total number of images collected	250
Total exposure time	85.6 minutes
Data collection wall-clock time	113.7 minutes

Experimental Conditions

Wavelength (Angstrom)	0.71073
High voltage (kV)	50.00
Tube current (mA)	85.00

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	181	`181.0`° phi	1.000°	20 seconds	Yes
data collection	s02f	27	`27.0`° omega	1.000°	20 seconds	Yes
data collection	s03f	34	`34.0`° omega	1.000°	20 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`51`
Overload or incomplete profile	`250`
Sigma cutoff	`96`
High resolution limit	`215`

Final Data Set

Scale factor range	10.00-10.00
Number of 'full' reflections	`9641`
Number of 'partial' reflections	`18881`
Total number of integrated reflections	`15632`
Total number of unique reflections	`5629`
Data completeness	`96.6%`
Resolution range	7.00-0.78 A
Theta range	2.91°-27.10°
Average Intensity	`10.5`
Average Sigma(I)	`1.3`
Overall R-merge (square)	`0.038`

Crystal Information

Collection Temperature	150 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.034	0.033
Rw	0.109	0.109
Max Transmission Factor	0.994E+00
Min Transmission Factor	0.933E+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/

Symmetry used in scalepack	p2
a (Angstrom)	11.7383 +/- 0.0003
b (Angstrom)	10.1001 +/- 0.0002
c (Angstrom)	21.5543 +/- 0.0007
alpha (°)	90.000
beta (°)	92.9820 +/- 0.0009
gamma (°)	90.000
Volume	2551.97 +/- 0.12
Mosaicity (°)	0.411 +/- 0.002