Resolution: 2.58→41.28 Å / SU ML: 0.25 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.56 / Stereochemistry target values: ML Details: The protein PXR has been crystallized in presence of the pesticide trans-nonachlor. The ligand seems present in the ligand binding pocket but the density is not enough defined to model it. ...Details: The protein PXR has been crystallized in presence of the pesticide trans-nonachlor. The ligand seems present in the ligand binding pocket but the density is not enough defined to model it. Other data from native mass spectrometry indicate that the ligand could bind PXR.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2391
981
8 %
Random selection
Rwork
0.1892
-
-
-
obs
0.1931
12258
99.64 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 39.6 Å2
Refinement step
Cycle: LAST / Resolution: 2.58→41.28 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2155
0
12
67
2234
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.002
2233
X-RAY DIFFRACTION
f_angle_d
0.569
3025
X-RAY DIFFRACTION
f_dihedral_angle_d
14.387
812
X-RAY DIFFRACTION
f_chiral_restr
0.022
337
X-RAY DIFFRACTION
f_plane_restr
0.003
388
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.58-2.7113
0.2905
133
0.2111
1536
X-RAY DIFFRACTION
98
2.7113-2.8811
0.28
138
0.2117
1586
X-RAY DIFFRACTION
100
2.8811-3.1035
0.2391
138
0.2148
1583
X-RAY DIFFRACTION
100
3.1035-3.4157
0.3035
139
0.2151
1598
X-RAY DIFFRACTION
100
3.4157-3.9096
0.2371
140
0.1823
1605
X-RAY DIFFRACTION
100
3.9096-4.9244
0.1836
141
0.1599
1629
X-RAY DIFFRACTION
100
+
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