EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src590

Report generated Jun 27, 2001; 15:14:32

Unit cell

4106 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p222

a (Angstrom) 6.5149 +/- 0.0002

b (Angstrom) 13.0381 +/- 0.0005

c (Angstrom) 16.4355 +/- 0.0006

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 1396.06 +/- 0.09
Mosaicity (°) 0.465 +/- 0.003

Symmetry used in scalepack	p222
a (Angstrom)	6.5149 +/- 0.0002
b (Angstrom)	13.0381 +/- 0.0005
c (Angstrom)	16.4355 +/- 0.0006
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	1396.06 +/- 0.09
Mosaicity (°)	0.465 +/- 0.003

Data collection

Summary

Total number of images collected	77
Total exposure time	24.6 minutes
Data collection exposure time	23.3 minutes
Data collection wall-clock time	30.9 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
Crystal to detector distance	30.00 mm

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Used in scaling
data collection	s01f	69	`138.0`° phi	2.000°	20 seconds	Yes
Phi/Chi	i01f - i08f	8			10 seconds

Scalepack Scaling

Deleted observations

Overload or incomplete profile	`109`
Sigma cutoff	`3`
High resolution limit	`2`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`1064`
Number of 'partial' reflections	`8613`
Total number of integrated reflections	`6882`
Total number of unique reflections	`1846`
Data completeness	`98.5%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`92.4`
Average Sigma(I)	`3.6`
Overall R-merge (linear)	`0.104`

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	0.115	0.090
Rw	1.138	1.149
Max Transmission Factor	0.996E+00
Min Transmission Factor	0.627E+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/