Skip to main content
. 2013 May 20;13:10. doi: 10.1186/1472-6807-13-10

Table 3.

Summary of data collection, MAD structure solution, and refinement statistics

  Se-Met peak Se-Met inflection Se-Met remote
Data collection
 
 
 
Wavelength (Å)
0.97891
0.97928
0.90000
Space group
P41212
 
 
  Unit cell (Å)
a = b = 93.44, c = 81.04
 
 
Resolution (Å) 1
50.00–2.2 (2.28–2.20)
 
 
Completeness (%)
96.6 (78.7)
98.6 (89.6)
99.3 (93.4)
Redundancy
12.2 (8.3)
12.8 (9.4)
13.0 (9.2)
Average I / σ(I)
27.4 (1.9)
30.3 (2.2)
33.7 (2.3)
Rmerge (%)2
9.1 (42.0)
7.9 (43.3)
7.6 (46.9)
MAD solution
 
 
 
Resolution cutoff (Å)
2.5
 
 
No. Se-sites found
6 (of 8)
 
 
Mean FOM
0.62
 
 
Overall Z-score
24.3
 
 
Refinement statistics
 
 
 
No. molecules in a.u.
2 molecules
 
 
Resolution limit (Å)
20–2.3
 
 
R-factor/Rfree (%)3,4
19.8 / 27.3
 
 
Mean B factor (Å2)
49.0
 
 
No. protein residues
360
 
 
No. MES molecules
1
 
 
No. SO4 molecules
2
 
 
No. water molecules
108
 
 
r.m.s. deviations
 
 
 
Bond lengths (Å)
0.013
 
 
Bond angles (o) 1.54    

1Numbers in parentheses are values in the highest resolution shell.

2Rmerge = Σ |Iobs - <I>| / Σ <I> summed over all observations and reflections.

3Rcryst = Σ ||Fobs| – |Fcalc|| / Σ |Fobs|.

4Rfree was calculated with 5% of data omitted from refinement.