EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot063

Report generated Jun 04, 2001; 12:30:37

Unit cell

5024 reflections with 2.91°<theta<26.02° (resolution between 7.00A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 6.7000 +/- 0.0002

b (Angstrom) 21.7444 +/- 0.0007

c (Angstrom) 10.3182 +/- 0.0003

alpha (°) 90.000

beta (°) 96.895 +/- 0.002

gamma (°) 90.000

Volume (A**3) 1492.36 +/- 0.08
Mosaicity (°) 0.410 +/- 0.002

Symmetry used in scalepack	p2
a (Angstrom)	6.7000 +/- 0.0002
b (Angstrom)	21.7444 +/- 0.0007
c (Angstrom)	10.3182 +/- 0.0003
alpha (°)	90.000
beta (°)	96.895 +/- 0.002
gamma (°)	90.000
Volume (A**3)	1492.36 +/- 0.08
Mosaicity (°)	0.410 +/- 0.002

Data collection

Summary

Total number of images collected	148
Total exposure time	39.2 minutes
Data collection exposure time	37.8 minutes
Data collection wall-clock time	58.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	45kV 65mA
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	113	`180.8`° phi	1.600°	16 seconds	Yes
data collection	s02f	27	`43.2`° omega	1.600°	16 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile	`230`
Sigma cutoff	`6`
High resolution limit	`3`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`5085`
Number of 'partial' reflections	`6824`
Total number of integrated reflections	`8079`
Total number of unique reflections	`2988`
Data completeness	`98.3%`
Resolution range	7.00-0.81 A
Theta range	2.91°-26.02°
Average Intensity	`57.8`
Average Sigma(I)	`2.9`
Overall R-merge (linear)	`0.076`

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	0.072	0.045
Rw	0.116	0.093
Max Transmission Factor	0.985E+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/