A: C-REACTIVE PROTEIN B: C-REACTIVE PROTEIN C: C-REACTIVE PROTEIN D: C-REACTIVE PROTEIN E: C-REACTIVE PROTEIN F: C-REACTIVE PROTEIN G: C-REACTIVE PROTEIN H: C-REACTIVE PROTEIN I: C-REACTIVE PROTEIN J: C-REACTIVE PROTEIN hetero molecules
Mass: 40.078 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Ca
Compound details
THE SIDE CHAIN OF ASN 61 IN PROTOMERS C AND I (THE PROTOMERS WHERE THE 140 - 150 LOOP FROM D, J, ...THE SIDE CHAIN OF ASN 61 IN PROTOMERS C AND I (THE PROTOMERS WHERE THE 140 - 150 LOOP FROM D, J, RESPECTIVELY, CHELATES TO THE CALCIUM IONS) APPEARS TO ADOPT A DIFFERENT ROTAMER (CHI2+180) THAN THAT IN THE OTHER 6 CALCIUM BOUND PROTOMERS. THE SIDE CHAIN OF GLU 147 ALSO ADOPTS DIFFERENT, BUT CONSISTENT, CONFORMATIONS IN THE VARIOUS CALCIUM BOUND PROTOMERS DEPENDING ON CRYSTAL CONTACTS.
Nonpolymer details
THE SECOND CALCIUM ION (502) IN PROTOMERS A AND B HAS A VERY LOW OCCUPANCY AND DOES NOT REFINE WELL. ...THE SECOND CALCIUM ION (502) IN PROTOMERS A AND B HAS A VERY LOW OCCUPANCY AND DOES NOT REFINE WELL. THUS A 502 AND B 502 HAVE BEEN PLACED, FOLLOWING FULL STRUCTURAL REFINEMENT, ACCORDING TO THE ELECTRON DENSITY PRESENT IN 2FO-FC MAPS.
Resolution: 3→12 Å / σ(F): 3 Details: RESIDUES 142 - 145 IN CHAINS D AND J ARE NOT TIED DOWN. LOOP 140-150 IN PROTOMER J (NO CALCIUM) IS LOOSELY ASSOCIATED WITH MAIN BODY OF PROTEIN. IT FORMS SYMMETRY CONTACT TO PROTOMER I WITH ...Details: RESIDUES 142 - 145 IN CHAINS D AND J ARE NOT TIED DOWN. LOOP 140-150 IN PROTOMER J (NO CALCIUM) IS LOOSELY ASSOCIATED WITH MAIN BODY OF PROTEIN. IT FORMS SYMMETRY CONTACT TO PROTOMER I WITH GLU 147 J CHELATING TO CALCIUM IONS IN PROTOMER I. LOOP 140-150 IN PROTOMER D (NO CALCIUM) IS LOOSELY ASSOCIATED WITH MAIN BODY OF PROTEIN. IT FORMS SYMMETRY CONTACT TO PROTOMER C WITH GLU 147 D CHELATING TO CALCIUM IONS IN PROTOMER C. THE UNCERTAINTY IN RESIDUES 142 - 145 IN CHAINS D AND J RESULTS IN 2.4 A CLOSE NON-BONDED CONTACTS D 142 - D 143 AND J 142 - J 143. RESIDUE LEU 43 IN CHAINS D AND J FALLS IN A GENEROUSLY ALLOWED POSITION ON THE RAMACHANDRAN PLOT. THIS MINOR UNCERTAINTY IN THIS REGION IN PROTOMERS D AND J RESULTS IN TWO 2.6 A NON-BONDED CONTACTS IN EACH PROTOMER (D 42 - D 43, D 44 - D 45 , J 42 - J 43, J 44 - J 45).
Rfactor
Num. reflection
% reflection
Rfree
0.273
-
5 %
Rwork
0.239
-
-
obs
0.239
39996
74 %
Displacement parameters
Biso mean: 25.8 Å2
Refinement step
Cycle: LAST / Resolution: 3→12 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
16320
0
16
0
16336
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
x_bond_d
0.01
X-RAY DIFFRACTION
x_bond_d_na
X-RAY DIFFRACTION
x_bond_d_prot
X-RAY DIFFRACTION
x_angle_d
X-RAY DIFFRACTION
x_angle_d_na
X-RAY DIFFRACTION
x_angle_d_prot
X-RAY DIFFRACTION
x_angle_deg
1.587
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
X-RAY DIFFRACTION
x_mcangle_it
X-RAY DIFFRACTION
x_scbond_it
X-RAY DIFFRACTION
x_scangle_it
+
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