EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src138s

Report generated Mar 29, 2001; 17:00:26

Unit cell

8968 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) 10.4777 +/- 0.0004

b (Angstrom) 10.9221 +/- 0.0003

c (Angstrom) 19.7314 +/- 0.0008

alpha (°) 97.1510 +/- 0.0016

beta (°) 92.3641 +/- 0.0015

gamma (°) 97.7633 +/- 0.0015

Volume (A**3) 2216.06 +/- 0.14
Mosaicity (°) 0.428 +/- 0.003

Symmetry used in scalepack	p1
a (Angstrom)	10.4777 +/- 0.0004
b (Angstrom)	10.9221 +/- 0.0003
c (Angstrom)	19.7314 +/- 0.0008
alpha (°)	97.1510 +/- 0.0016
beta (°)	92.3641 +/- 0.0015
gamma (°)	97.7633 +/- 0.0015
Volume (A**3)	2216.06 +/- 0.14
Mosaicity (°)	0.428 +/- 0.003

Data collection

Summary

Total number of images collected	230
Total exposure time	77.5 minutes
Data collection exposure time	74.8 minutes
Data collection wall-clock time	102.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
Crystal to detector distance	50.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	75	`150.0`° omega	2.000°	20 seconds	Yes
data collection	s02f	74	`148.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	73	`146.0`° omega	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			20 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`11`
Overload or incomplete profile	`238`
Sigma cutoff	`15`
High resolution limit	`411`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`13454`
Number of 'partial' reflections	`12071`
Total number of integrated reflections	`18919`
Total number of unique reflections	`9781`
Data completeness	`98.7%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`10.7`
Average Sigma(I)	`2.0`
Overall R-merge (linear)	`0.171`

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	0.116	0.075
Rw	0.134	0.095
Max Transmission Factor	0.559E+00
Min Transmission Factor	0.559E+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/