EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01mel003

Report generated May 24, 2001; 12:08:21

Unit cell

22479 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p2

a (Angstrom) 17.0880 +/- 0.0003

b (Angstrom) 21.3998 +/- 0.0003

c (Angstrom) 21.7299 +/- 0.0004

alpha (°) 90.000

beta (°) 91.3177 +/- 0.0006

gamma (°) 90.000

Volume (A**3) 7944.1 +/- 0.2
Mosaicity (°) 0.4040 +/- 0.0010

Symmetry used in scalepack	p2
a (Angstrom)	17.0880 +/- 0.0003
b (Angstrom)	21.3998 +/- 0.0003
c (Angstrom)	21.7299 +/- 0.0004
alpha (°)	90.000
beta (°)	91.3177 +/- 0.0006
gamma (°)	90.000
Volume (A**3)	7944.1 +/- 0.2
Mosaicity (°)	0.4040 +/- 0.0010

Data collection

Summary

Total number of images collected	205
Total exposure time	36.5 minutes
Data collection exposure time	35.2 minutes
Data collection wall-clock time	60.0 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 50mA
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	98	`147.0`° omega	1.500°	10 seconds	Yes
data collection	s02f	99	`148.5`° omega	1.500°	10 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`6`
Overload or incomplete profile	`1402`
Sigma cutoff	`45`
Low resolution limit	`4`
High resolution limit	`23`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`29142`
Number of 'partial' reflections	`36543`
Total number of integrated reflections	`45387`
Total number of unique reflections	`18149`
Data completeness	`97.2%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`18.4`
Average Sigma(I)	`2.4`
Overall R-merge (linear)	`0.091`

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	0.078	0.065
Rw	0.752	0.771
Max Transmission Factor	0.984E+00
Min Transmission Factor	0.810E+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/