Method to determine structure: MAD / Resolution: 1.48→29.17 Å / SU ML: 0.1539 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 19.9588 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2 Details: The structure was solved by MAD using a SeMet mutant; however, the final refined structure was obtained using a native data set.
Rfactor
Num. reflection
% reflection
Rfree
0.1981
2115
5.02 %
Rwork
0.1792
40031
-
obs
0.1801
42146
99.93 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 29.3 Å2
Refinement step
Cycle: LAST / Resolution: 1.48→29.17 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1561
0
1
180
1742
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
1633
X-RAY DIFFRACTION
f_angle_d
1.163
2213
X-RAY DIFFRACTION
f_chiral_restr
0.0807
251
X-RAY DIFFRACTION
f_plane_restr
0.0383
289
X-RAY DIFFRACTION
f_dihedral_angle_d
15.1575
654
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.48-1.51
0.2909
123
0.257
2618
X-RAY DIFFRACTION
99.24
1.51-1.55
0.2553
126
0.2304
2639
X-RAY DIFFRACTION
100
1.55-1.59
0.2267
119
0.2204
2658
X-RAY DIFFRACTION
99.93
1.59-1.64
0.2184
113
0.215
2641
X-RAY DIFFRACTION
100
1.64-1.69
0.2343
143
0.2221
2638
X-RAY DIFFRACTION
99.89
1.69-1.76
0.2141
154
0.2175
2593
X-RAY DIFFRACTION
99.96
1.76-1.83
0.2272
179
0.1992
2604
X-RAY DIFFRACTION
100
1.83-1.91
0.2289
109
0.1793
2705
X-RAY DIFFRACTION
100
1.91-2.01
0.2048
143
0.182
2622
X-RAY DIFFRACTION
100
2.01-2.14
0.1972
145
0.1838
2653
X-RAY DIFFRACTION
99.93
2.14-2.3
0.1803
132
0.1613
2682
X-RAY DIFFRACTION
100
2.3-2.53
0.1998
154
0.1626
2674
X-RAY DIFFRACTION
100
2.53-2.9
0.2136
147
0.171
2713
X-RAY DIFFRACTION
100
2.9-3.65
0.1919
162
0.1818
2718
X-RAY DIFFRACTION
100
3.65-29.17
0.1747
166
0.1647
2873
X-RAY DIFFRACTION
100
+
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