EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src265r

Report generated Mar 23, 2001; 15:14:51

Unit cell

7914 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 25.1399 +/- 0.0009

b (Angstrom) 4.57150 +/- 0.00010

c (Angstrom) 25.8949 +/- 0.0012

alpha (°) 90.000

beta (°) 92.3759 +/- 0.0015

gamma (°) 90.000

Volume (A**3) 2973.47 +/- 0.19
Mosaicity (°) 0.454 +/- 0.003

Symmetry used in scalepack	c2
a (Angstrom)	25.1399 +/- 0.0009
b (Angstrom)	4.57150 +/- 0.00010
c (Angstrom)	25.8949 +/- 0.0012
alpha (°)	90.000
beta (°)	92.3759 +/- 0.0015
gamma (°)	90.000
Volume (A**3)	2973.47 +/- 0.19
Mosaicity (°)	0.454 +/- 0.003

Data collection

Summary

Total number of images collected	230
Total exposure time	47.2 minutes
Data collection exposure time	45.2 minutes
Data collection wall-clock time	73.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
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	151	`181.2`° phi	1.200°	12 seconds	Yes
data collection	s02f	30	`36.0`° omega	1.200°	12 seconds	Yes
data collection	s03f	41	`49.2`° omega	1.200°	12 seconds	Yes
Phi/Chi	i01f - i08f	8			15 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`2`
Overload or incomplete profile	`319`
Sigma cutoff	`9`
High resolution limit	`2`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`4632`
Number of 'partial' reflections	`11239`
Total number of integrated reflections	`9612`
Total number of unique reflections	`3743`
Data completeness	`97.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`22.5`
Average Sigma(I)	`2.4`
Overall R-merge (linear)	`0.075`

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	0.060	0.051
Rw	0.801	0.787
Max Transmission Factor	0.949E+00
Min Transmission Factor	0.836E+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/