EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: disk2/diska/00mau002

Report generated Aug 08, 2000; 16:53:53

Unit cell

11269 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 7.1328 +/- 0.0002

b (Angstrom) 20.6990 +/- 0.0005

c (Angstrom) 7.1455 +/- 0.0002

alpha (°) 90.000

beta (°) 116.1729 +/- 0.0009

gamma (°) 90.000

Volume (A**3) 946.81 +/- 0.04
Mosaicity (°) 0.655 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	7.1328 +/- 0.0002
b (Angstrom)	20.6990 +/- 0.0005
c (Angstrom)	7.1455 +/- 0.0002
alpha (°)	90.000
beta (°)	116.1729 +/- 0.0009
gamma (°)	90.000
Volume (A**3)	946.81 +/- 0.04
Mosaicity (°)	0.655 +/- 0.002

Data collection

Summary

Total number of images collected	203
Total exposure time	54.0 minutes
Data collection exposure time	52.7 minutes
Data collection wall-clock time	77.8 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 70.00mA
Crystal to detector distance	30.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	69	`110.4`° omega	1.600°	16 seconds	Yes
data collection	s02f	68	`108.8`° omega	1.600°	16 seconds	Yes
data collection	s03f	58	`92.8`° omega	1.600°	16 seconds	Yes

Scaling

Deleted observations

Zero sigma or profile test	`4`
Overload or incomplete profile	`501`
Sigma cutoff	`75`
Low resolution limit	`7`
High resolution limit	`1489`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`4414`
Number of 'partial' reflections	`15627`
Total number of integrated reflections	`10274`
Total number of unique reflections	`2236`
Data completeness	`99.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`139.1`
Average Sigma(I)	`3.7`
Overall R-merge (linear)	`0.056`

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	0.063	0.053
Rw	0.079	0.072
Max Transmission Factor	0.953E+00
Min Transmission Factor	0.764E+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/