EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src666

Report generated Jul 07, 2001; 15:11:19

Unit cell

80824 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) 19.1002 +/- 0.0002

b (Angstrom) 21.7245 +/- 0.0003

c (Angstrom) 29.1929 +/- 0.0004

alpha (°) 90.000

beta (°) 90.000

gamma (°) 90.000

Volume (A**3) 12113.4 +/- 0.3
Mosaicity (°) 0.5540 +/- 0.0010

Symmetry used in scalepack	p222
a (Angstrom)	19.1002 +/- 0.0002
b (Angstrom)	21.7245 +/- 0.0003
c (Angstrom)	29.1929 +/- 0.0004
alpha (°)	90.000
beta (°)	90.000
gamma (°)	90.000
Volume (A**3)	12113.4 +/- 0.3
Mosaicity (°)	0.5540 +/- 0.0010

Data collection

Summary

Total number of images collected	378
Total exposure time	437.1 minutes
Data collection exposure time	433.0 minutes
Data collection wall-clock time	479.1 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA
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	113	`113.0`° omega	1.000°	70 seconds	Yes
data collection	s02f	149	`149.0`° omega	1.000°	70 seconds	Yes
data collection	s03f	108	`108.0`° omega	1.000°	70 seconds	Yes
Phi/Chi	i01f - i08f	8			30 seconds

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`30`
Overload or incomplete profile	`2329`
Sigma cutoff	`161`
High resolution limit	`53`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`35924`
Number of 'partial' reflections	`108955`
Total number of integrated reflections	`72473`
Total number of unique reflections	`14856`
Data completeness	`99.5%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`18.4`
Average Sigma(I)	`1.7`
Overall R-merge (linear)	`0.239`

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	0.231	0.148
Rw	1.057	0.919
Max Transmission Factor	0.987 tba
Min Transmission Factor	0.265 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/