EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam040

Report generated Aug 04, 2000; 09:12:51

Unit cell

6429 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) 5.5166 +/- 0.0004

b (Angstrom) 8.7652 +/- 0.0007

c (Angstrom) 20.6952 +/- 0.0017

alpha (°) 90.000

beta (°) 96.246 +/- 0.003

gamma (°) 90.000

Volume (A**3) 994.76 +/- 0.14
Mosaicity (°) 0.950 +/- 0.006

Symmetry used in scalepack	p2
a (Angstrom)	5.5166 +/- 0.0004
b (Angstrom)	8.7652 +/- 0.0007
c (Angstrom)	20.6952 +/- 0.0017
alpha (°)	90.000
beta (°)	96.246 +/- 0.003
gamma (°)	90.000
Volume (A**3)	994.76 +/- 0.14
Mosaicity (°)	0.950 +/- 0.006

Data collection

Summary

Total number of images collected	93
Total exposure time	27.2 minutes
Data collection exposure time	25.8 minutes
Data collection wall-clock time	38.1 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	54	`97.2`° omega	1.800°	18 seconds	Yes
data collection	s02f	31	`55.8`° omega	1.800°	18 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`231`
Sigma cutoff	`58`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`1498`
Number of 'partial' reflections	`9086`
Total number of integrated reflections	`5071`
Total number of unique reflections	`2125`
Data completeness	`86.9%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`39.3`
Average Sigma(I)	`2.7`
Overall R-merge (linear)	`0.065`

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	0.050
Rw	0.105	0.098
Max Transmission Factor	0.997E+00
Min Transmission Factor	0.891E+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/