EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src618

Report generated Jul 19, 2001; 13:41:59

Unit cell

8404 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 10.6895 +/- 0.0003

b (Angstrom) 13.4060 +/- 0.0005

c (Angstrom) 13.6885 +/- 0.0006

alpha (°) 93.628 +/- 0.002

beta (°) 93.588 +/- 0.002

gamma (°) 113.060 +/- 0.002

Volume (A**3) 1793.08 +/- 0.12
Mosaicity (°) 0.540 +/- 0.004

Symmetry used in scalepack	p1
a (Angstrom)	10.6895 +/- 0.0003
b (Angstrom)	13.4060 +/- 0.0005
c (Angstrom)	13.6885 +/- 0.0006
alpha (°)	93.628 +/- 0.002
beta (°)	93.588 +/- 0.002
gamma (°)	113.060 +/- 0.002
Volume (A**3)	1793.08 +/- 0.12
Mosaicity (°)	0.540 +/- 0.004

Data collection

Summary

Total number of images collected	112
Total exposure time	72.4 minutes
Data collection exposure time	69.7 minutes
Data collection wall-clock time	85.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 90mA
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	55	`110.0`° omega	2.000°	40 seconds	Yes
data collection	s02f	49	`98.0`° omega	2.000°	40 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile	`234`
Sigma cutoff	`20`
High resolution limit	`68`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`7696`
Number of 'partial' reflections	`12160`
Total number of integrated reflections	`13195`
Total number of unique reflections	`6649`
Data completeness	`94.8%`
Resolution range	7.00-0.81 A
Theta range	2.91°-26.02°
Average Intensity	`18.2`
Average Sigma(I)	`2.0`
Overall R-merge (linear)	`0.063`

Crystal Information

Collection Temperature	120 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.045	0.043
Rw	0.100	0.099
Max Transmission Factor	0.958 tba
Min Transmission Factor	0.911 tba

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/