|
Space group
|
C 2
|
C 2
|
C 2
|
|
Unit cell dimensions
| | | |
|
a, b, c (Å),
|
97.2, 88.6, 72.4,
|
97.9, 89.3, 73.0,
|
131.7, 52.5, 72.1,
|
|
β
|
103.9°
|
104.2°
|
94.6°
|
|
Resolution range (Å)
|
29.84-2.00 (2.10-2.00)
|
19.32-1.90 (2.00-1.90)
|
40.90-2.00 (2.10-2.00)
|
|
No. reflections
|
98451 (13335)
|
164120 (24760)
|
119715 (15957)
|
|
Unique reflections
|
38409 (5579)
|
47918 (6972)
|
33460 (4696)
|
|
Completeness (%)
|
96.0 (95.4)
|
99.9 (100.0)
|
99.4 (96.1)
|
|
Rmerge (%)
|
11.0 (32.2)
|
13.8 (32.3)
|
3.2 (7.8)
|
|
Multiplicity
|
2.6 (2.4)
|
3.4 (3.6)
|
3.6 (3.4)
|
|
< I/σ(I)>
|
5.9 (2.7)
|
6.2 (3.1)
|
23.9 (12.8)
|
|
Wilson B (Å2)
|
16.5
|
16.3
|
18.7
|
|
Rwork/Rfree (%)
|
23.7, 28.0
|
20.4, 25.1
|
15.6, 19.8
|
|
Number of residues
|
458, 173 waters,
|
483, 420 waters,
|
460, 320 waters,
|
|
Waters/ligands
|
3 CMP, 3 Zn2+, 1 Mg2+, 1 PO43-
|
6 CMP, 3 Zn2+, 1 SO42-
|
3 citrates,3 Zn2+, 1 PO43-
|
|
1di(hydroxyethyl)ether
|
|
RMSD bond lengths (Å)/
|
0.020
|
0.011
|
0.020
|
|
bond angles (º)
|
2.198
|
1.526
|
2.101
|
|
Mean B-factors (Å2)
| | | |
|
Overall
|
14.5
|
17.2
|
18.9
|
|
Main chain, side chain
|
13.6, 15.3
|
18.7, 20.4
|
16.2, 20.1
|
|
Waters
|
16.5
|
29.9
|
26.7
|
|
Ligands
|
15.1 (CMP) 24.8 (Zn2+, Mg2+, PO43-)
|
18.2 (CMP 1)
|
23.4, 36.8, 43.1 (citrates)
|
|
28.7 (CMP 2)
|
26.1 (Zn2+, PO43-)
|
|
25.0 (other ligands)
|
|
Ramachandran plot
| | | |
|
Favoured regions (%)
|
96.9
|
97.8
|
97.7
|
|
Allowed regions (%)
|
2.2
|
2.2
|
2.3
|
|
Outliers
|
4 outliers: Ser37A/C, Tyr29B, Gly17C
|
