EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src791

Report generated Aug 31, 2001; 12:18:45

Unit cell

23992 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) 10.0902 +/- 0.0002

b (Angstrom) 16.9073 +/- 0.0003

c (Angstrom) 28.4041 +/- 0.0007

alpha (°) 97.3065 +/- 0.0008

beta (°) 93.5055 +/- 0.0007

gamma (°) 106.5052 +/- 0.0012

Volume (A**3) 4584.12 +/- 0.17
Mosaicity (°) 0.354 +/- 0.002

Symmetry used in scalepack	p1
a (Angstrom)	10.0902 +/- 0.0002
b (Angstrom)	16.9073 +/- 0.0003
c (Angstrom)	28.4041 +/- 0.0007
alpha (°)	97.3065 +/- 0.0008
beta (°)	93.5055 +/- 0.0007
gamma (°)	106.5052 +/- 0.0012
Volume (A**3)	4584.12 +/- 0.17
Mosaicity (°)	0.354 +/- 0.002

Data collection

Summary

Total number of images collected	311
Total exposure time	93.2 minutes
Data collection exposure time	91.7 minutes
Data collection wall-clock time	132.1 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
Crystal to detector distance	40.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	152	`182.4`° phi	1.200°	18 seconds	Yes
data collection	s02f	44	`52.8`° omega	1.200°	18 seconds	Yes
data collection	s03f	106	`127.2`° omega	1.200°	18 seconds	Yes
Phi/Chi	i01f - i01f	1			10 seconds
Phi/Chi	j01f - j08f	8			10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`21`
Overload or incomplete profile	`853`
Sigma cutoff	`54`
High resolution limit	`36`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`22852`
Number of 'partial' reflections	`37437`
Total number of integrated reflections	`39677`
Total number of unique reflections	`17422`
Data completeness	`96.6%`
Resolution range	7.00-0.81 A
Theta range	2.91°-26.02°
Average Intensity	`7.1`
Average Sigma(I)	`1.5`
Overall R-merge (linear)	`0.096`

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	0.079	0.078
Rw	1.943	1.948
Max Transmission Factor	0.966 tba
Min Transmission Factor	0.927 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/