Method to determine structure: MOLECULAR REPLACEMENT Starting model: in-house model determined by SAD Resolution: 1.84→37.11 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 19.75 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2092
2904
4.94 %
Rwork
0.1804
-
-
obs
0.1818
58738
99.15 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.84→37.11 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4451
0
39
419
4909
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
4672
X-RAY DIFFRACTION
f_angle_d
0.918
6333
X-RAY DIFFRACTION
f_dihedral_angle_d
6.504
665
X-RAY DIFFRACTION
f_chiral_restr
0.057
693
X-RAY DIFFRACTION
f_plane_restr
0.008
811
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.84-1.87
0.3282
147
0.3025
2372
X-RAY DIFFRACTION
89
1.87-1.9
0.2956
130
0.2676
2565
X-RAY DIFFRACTION
97
1.9-1.94
0.3185
152
0.2287
2621
X-RAY DIFFRACTION
100
1.94-1.97
0.2816
126
0.2051
2666
X-RAY DIFFRACTION
100
1.97-2.01
0.2351
137
0.1835
2598
X-RAY DIFFRACTION
100
2.01-2.06
0.2251
146
0.1864
2650
X-RAY DIFFRACTION
100
2.06-2.11
0.2366
126
0.1898
2654
X-RAY DIFFRACTION
100
2.11-2.16
0.2313
140
0.1958
2633
X-RAY DIFFRACTION
100
2.16-2.22
0.207
132
0.1811
2686
X-RAY DIFFRACTION
100
2.22-2.28
0.2078
150
0.1812
2648
X-RAY DIFFRACTION
100
2.28-2.36
0.2302
150
0.1814
2663
X-RAY DIFFRACTION
100
2.36-2.44
0.2142
137
0.184
2654
X-RAY DIFFRACTION
100
2.44-2.54
0.2121
123
0.1777
2675
X-RAY DIFFRACTION
100
2.54-2.65
0.1922
137
0.1867
2672
X-RAY DIFFRACTION
100
2.65-2.79
0.2372
145
0.1858
2677
X-RAY DIFFRACTION
100
2.79-2.97
0.2294
153
0.1875
2669
X-RAY DIFFRACTION
100
2.97-3.2
0.2022
138
0.1821
2704
X-RAY DIFFRACTION
100
3.2-3.52
0.1898
124
0.1799
2708
X-RAY DIFFRACTION
100
3.52-4.03
0.1854
134
0.1581
2727
X-RAY DIFFRACTION
100
4.03-5.07
0.1527
127
0.1478
2769
X-RAY DIFFRACTION
100
5.07-37.11
0.2024
150
0.1825
2823
X-RAY DIFFRACTION
98
+
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