EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/00tam085

Report generated Dec 04, 2000; 10:09:24

Unit cell

7120 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) 8.8031 +/- 0.0002

b (Angstrom) 9.6811 +/- 0.0003

c (Angstrom) 10.8622 +/- 0.0003

alpha (°) 83.9885 +/- 0.0009

beta (°) 71.8386 +/- 0.0009

gamma (°) 78.348 +/- 0.002

Volume (A**3) 860.60 +/- 0.04
Mosaicity (°) 0.437 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	8.8031 +/- 0.0002
b (Angstrom)	9.6811 +/- 0.0003
c (Angstrom)	10.8622 +/- 0.0003
alpha (°)	83.9885 +/- 0.0009
beta (°)	71.8386 +/- 0.0009
gamma (°)	78.348 +/- 0.002
Volume (A**3)	860.60 +/- 0.04
Mosaicity (°)	0.437 +/- 0.002

Data collection

Summary

Total number of images collected	222
Total exposure time	73.5 minutes
Data collection exposure time	72.1 minutes
Data collection wall-clock time	99.2 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 45.00mA
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	181	`362.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	17	`34.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	16	`32.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`305`
Sigma cutoff	`7`
High resolution limit	`75`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`2875`
Number of 'partial' reflections	`15281`
Total number of integrated reflections	`12942`
Total number of unique reflections	`3861`
Data completeness	`98.8%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`87.3`
Average Sigma(I)	`3.5`
Overall R-merge (linear)	`0.071`

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	0.074	0.055
Rw	0.818	0.820
Max Transmission Factor	0.960E+00
Min Transmission Factor	0.700E+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/