EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01sot057

Report generated May 25, 2001; 09:13:17

Unit cell

7530 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack c2

a (Angstrom) 12.8588 +/- 0.0003

b (Angstrom) 10.7382 +/- 0.0004

c (Angstrom) 23.1122 +/- 0.0006

alpha (°) 90.000

beta (°) 93.8112 +/- 0.0017

gamma (°) 90.000

Volume (A**3) 3184.28 +/- 0.16
Mosaicity (°) 0.434 +/- 0.002

Symmetry used in scalepack	c2
a (Angstrom)	12.8588 +/- 0.0003
b (Angstrom)	10.7382 +/- 0.0004
c (Angstrom)	23.1122 +/- 0.0006
alpha (°)	90.000
beta (°)	93.8112 +/- 0.0017
gamma (°)	90.000
Volume (A**3)	3184.28 +/- 0.16
Mosaicity (°)	0.434 +/- 0.002

Data collection

Summary

Total number of images collected	134
Total exposure time	31.2 minutes
Data collection exposure time	29.8 minutes
Data collection wall-clock time	43.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
Crystal to detector distance	30.10 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	79	`110.6`° omega	1.400°	14 seconds	Yes
data collection	s02f	47	`65.8`° omega	1.400°	14 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`5`
Overload or incomplete profile	`239`
Sigma cutoff	`10`
High resolution limit	`1`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`5442`
Number of 'partial' reflections	`9943`
Total number of integrated reflections	`9732`
Total number of unique reflections	`3741`
Data completeness	`97.6%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`57.4`
Average Sigma(I)	`3.4`
Overall R-merge (linear)	`0.069`

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	0.059
Rw	1.718	1.651
Max Transmission Factor	0.988E+00
Min Transmission Factor	0.831E+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/