EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src465

Report generated May 16, 2001; 07:47:27

Unit cell

3900 reflections with 1.00°<theta<26.02° (resolution between 20.40A and 0.81A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 7.9266 +/- 0.0004

b (Angstrom) 9.6531 +/- 0.0005

c (Angstrom) 10.3243 +/- 0.0006

alpha (°) 79.140 +/- 0.002

beta (°) 79.789 +/- 0.002

gamma (°) 80.258 +/- 0.004

Volume (A**3) 755.97 +/- 0.07
Mosaicity (°) 0.536 +/- 0.004

Symmetry used in scalepack	p1
a (Angstrom)	7.9266 +/- 0.0004
b (Angstrom)	9.6531 +/- 0.0005
c (Angstrom)	10.3243 +/- 0.0006
alpha (°)	79.140 +/- 0.002
beta (°)	79.789 +/- 0.002
gamma (°)	80.258 +/- 0.004
Volume (A**3)	755.97 +/- 0.07
Mosaicity (°)	0.536 +/- 0.004

Data collection

Summary

Total number of images collected	150
Total exposure time	287.2 minutes
Data collection exposure time	280.5 minutes
Data collection wall-clock time	303.8 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50kV 85mA

Scans

Type	Name	# images	Total Rotation	Per frame Rotation	Exposure per frame	Detector distance	Used in scaling
cell determination	i01f	10	`10.0`° phi	1.000°	40 seconds	30.00 mm	No
data collection	s01f	91	`182.0`° phi	2.000°	120 seconds	35.00 mm	Yes
data collection	s02f	25	`50.0`° omega	2.000°	120 seconds	35.00 mm	Yes
data collection	s03f	24	`48.0`° omega	2.000°	120 seconds	35.00 mm	Yes

Scalepack Scaling

Deleted observations

Zero sigma or profile test	`1`
Overload or incomplete profile	`159`
Sigma cutoff	`7`
High resolution limit	`92`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`3659`
Number of 'partial' reflections	`5200`
Total number of integrated reflections	`5950`
Total number of unique reflections	`2883`
Data completeness	`99.2%`
Resolution range	20.40-0.81 A
Theta range	1.00°-26.02°
Average Intensity	`43.6`
Average Sigma(I)	`3.1`
Overall R-merge (linear)	`0.096`

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	0.542	0.538
Rw	2.213	2.136
Max Transmission Factor	0.906E+00
Min Transmission Factor	0.906E+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/