Resolution: 1.66→10 Å Details: SOLVENT. MOST WATER MOLECULES ARE WELL BEHAVED. A FEW WATERS WITH HIGH TEMPERATURE FACTORS AND CLOSE CONTACTS WITH OTHER WATERS MAY BE PARTIAL SITES. SOLVENT MOLECULE HOH 202 IS PROBABLY AN ...Details: SOLVENT. MOST WATER MOLECULES ARE WELL BEHAVED. A FEW WATERS WITH HIGH TEMPERATURE FACTORS AND CLOSE CONTACTS WITH OTHER WATERS MAY BE PARTIAL SITES. SOLVENT MOLECULE HOH 202 IS PROBABLY AN AMMONIUM ION. MODELLED ATOMS. THE FOLLOWING ATOMS ARE MODELS FOR THE HYPOTHETICAL BINDING POSITIONS OF MG ION AND PHOSPHORYL GROUP TO THE CHEY MOLECULE AND ARE NOT BASED UPON ELECTRON DENSITY: N ASP 57 28.900 2.872 10.690 1.00 10.00 CA ASP 57 27.660 2.298 10.194 1.00 10.00 C ASP 57 26.663 2.175 11.347 1.00 10.00 O ASP 57 27.055 1.915 12.485 1.00 10.00 CB ASP 57 27.891 0.899 9.617 1.00 10.00 CG ASP 57 26.840 0.435 8.608 1.00 10.00 OD1 ASP 57 26.936 0.853 7.123 1.00 10.00 OD2 ASP 57 25.892 -0.286 9.103 1.00 10.00 P PO3 57 27.058 -0.293 6.063 1.00 10.00 O3P PO3 57 27.145 0.067 4.652 1.00 10.00 O2P PO3 57 25.962 -1.249 6.351 1.00 10.00 O4P PO3 57 28.483 -0.924 6.407 1.00 10.00 MG MG 501 27.472 -3.123 8.987 1.00 10.00 ANOTHER POSSIBLE BINDING POSITION FOR THE PHOSPHORYL GROUP IS: N ASP 57 28.900 2.872 10.690 1.00 10.00 CA ASP 57 27.660 2.298 10.194 1.00 10.00 C ASP 57 26.663 2.175 11.347 1.00 10.00 O ASP 57 27.055 1.915 12.485 1.00 10.00 CB ASP 57 27.891 0.899 9.617 1.00 10.00 CG ASP 57 26.840 0.435 8.608 1.00 10.00 OD1 ASP 57 26.936 0.853 7.123 1.00 10.00 OD2 ASP 57 25.892 -0.286 9.103 1.00 10.00 P PO3 57 25.817 0.332 6.159 1.00 10.00 O3P PO3 57 24.535 0.863 6.679 1.00 10.00 O2P PO3 57 25.980 0.539 4.724 1.00 10.00 O4P PO3 57 25.911 -1.249 6.352 1.00 10.00
Rfactor
Num. reflection
obs
0.151
11428
Refinement step
Cycle: LAST / Resolution: 1.66→10 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1003
0
15
147
1165
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
p_bond_d
0.018
0.02
X-RAY DIFFRACTION
p_angle_d
0.049
0.04
X-RAY DIFFRACTION
p_angle_deg
X-RAY DIFFRACTION
p_planar_d
0.051
0.05
X-RAY DIFFRACTION
p_hb_or_metal_coord
X-RAY DIFFRACTION
p_mcbond_it
0.997
1
X-RAY DIFFRACTION
p_mcangle_it
1.586
1.5
X-RAY DIFFRACTION
p_scbond_it
1.455
1
X-RAY DIFFRACTION
p_scangle_it
2.452
1.5
X-RAY DIFFRACTION
p_plane_restr
0.012
0.02
X-RAY DIFFRACTION
p_chiral_restr
0.16
0.15
X-RAY DIFFRACTION
p_singtor_nbd
0.186
0.5
X-RAY DIFFRACTION
p_multtor_nbd
0.202
0.5
X-RAY DIFFRACTION
p_xhyhbond_nbd
0.224
0.5
X-RAY DIFFRACTION
p_xyhbond_nbd
X-RAY DIFFRACTION
p_planar_tor
2.3
3
X-RAY DIFFRACTION
p_staggered_tor
14.6
15
X-RAY DIFFRACTION
p_orthonormal_tor
22.1
20
X-RAY DIFFRACTION
p_transverse_tor
X-RAY DIFFRACTION
p_special_tor
+
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