EPSRC National Crystallography Service

Data Collection Summary

Summary report for Directory: diska/01src265

Report generated Mar 19, 2001; 17:25:59

Unit cell

3858 reflections with 2.91°<theta<27.48° (resolution between 7.00A and 0.77A) were used for unit cell refinement

Symmetry used
in scalepack p1

a (Angstrom) 5.02970 +/- 0.00010

b (Angstrom) 10.2309 +/- 0.0004

c (Angstrom) 11.1000 +/- 0.0004

alpha (°) 78.0632 +/- 0.0013

beta (°) 79.0472 +/- 0.0015

gamma (°) 83.871 +/- 0.002

Volume (A**3) 547.30 +/- 0.03
Mosaicity (°) 0.517 +/- 0.003

Symmetry used in scalepack	p1
a (Angstrom)	5.02970 +/- 0.00010
b (Angstrom)	10.2309 +/- 0.0004
c (Angstrom)	11.1000 +/- 0.0004
alpha (°)	78.0632 +/- 0.0013
beta (°)	79.0472 +/- 0.0015
gamma (°)	83.871 +/- 0.002
Volume (A**3)	547.30 +/- 0.03
Mosaicity (°)	0.517 +/- 0.003

Data collection

Summary

Total number of images collected	136
Total exposure time	44.5 minutes
Data collection exposure time	43.1 minutes
Data collection wall-clock time	59.7 minutes

Experimental Conditions

Wavelength	0.71073 A
Generator setting	50.00kV 80.00mA
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	91	`182.0`° phi	2.000°	20 seconds	Yes
data collection	s02f	22	`44.0`° omega	2.000°	20 seconds	Yes
data collection	s03f	15	`30.0`° omega	2.000°	20 seconds	Yes

Scaling

Deleted observations

Overload or incomplete profile	`134`
Sigma cutoff	`2`
High resolution limit	`8`

Final Data Set

Scale factor	10.00
Number of 'full' reflections	`3063`
Number of 'partial' reflections	`4443`
Total number of integrated reflections	`4711`
Total number of unique reflections	`2458`
Data completeness	`98.0%`
Resolution range	7.00-0.77 A
Theta range	2.91°-27.48°
Average Intensity	`462.5`
Average Sigma(I)	`17.8`
Overall R-merge (linear)	`0.105`

Crystal Information

Collection Temperature	150 K
Crystal Size	x x
Crystal Colour
Crystal Shape

SORTAV Absorption correction Summary

R(merge) on F²	Before	After
R	0.131	0.081
Rw	0.137	0.091
Max Transmission Factor	0.761E+00
Min Transmission Factor	0.376E+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/