SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Resolution: 2.6→15 Å / Data cutoff high absF: 1000000 / Data cutoff low absF: 0.001 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 2 Details: RESIDUE NUMBERING FOLLOWS THE KABAT CONVENTION (E.A.KABAT,T.T.WU, M.REID-MILLER, H.M.PERRY, A K.S.GOTTESMAN (1991) SEQUENCES OF PROTEINS OF IMMUNOLOGIC INTEREST, 5TH ED., NATIONAL INSTITUTES ...Details: RESIDUE NUMBERING FOLLOWS THE KABAT CONVENTION (E.A.KABAT,T.T.WU, M.REID-MILLER, H.M.PERRY, A K.S.GOTTESMAN (1991) SEQUENCES OF PROTEINS OF IMMUNOLOGIC INTEREST, 5TH ED., NATIONAL INSTITUTES OF HEALTH BETHESDA RESIDUES H129-H132 AND THE LAST TWO RESIDUES OF BOTH HEAVY AND LIGHT CHAINS WERE MODELLED USING STEREOCHEMICAL RESTRAINTS ONLY. RESIDUE H98 HAS MULTIPLE CONFORMATIONS. RESIDUES WITH WEAK DENSITY INDICATION HAVE 0 OCCUPANCY. THESE RESIDUES HAVE BEEN LISTED IN REMARK 465 AND REMARK 470
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2908
741
5 %
RANDOM
Rwork
0.2126
-
-
-
obs
0.2126
14559
98 %
-
Refinement step
Cycle: LAST / Resolution: 2.6→15 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3308
0
0
132
3440
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
x_bond_d
0.005
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
1.2
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
29.5
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
0.6
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
LS refinement shell
Resolution: 2.6→2.69 Å / Total num. of bins used: 10
Rfactor
Num. reflection
% reflection
Rfree
0.474
74
4.99 %
Rwork
0.324
1134
-
obs
-
-
97 %
Xplor file
Refine-ID
Serial no
Param file
Topol file
X-RAY DIFFRACTION
1
PROTEIN_REP.PARAM
TOPHCSDX.PRO
X-RAY DIFFRACTION
2
TOPH19.SOL
X-RAY DIFFRACTION
3
TOPH19.PEP
Refinement
*PLUS
Lowest resolution: 15 Å / % reflection Rfree: 5 %
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
x_dihedral_angle_d
X-RAY DIFFRACTION
x_dihedral_angle_deg
29.5
X-RAY DIFFRACTION
x_improper_angle_d
X-RAY DIFFRACTION
x_improper_angle_deg
0.6
+
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