Method to determine structure: SAD / Resolution: 1.322→23.4 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.963 / SU B: 0.848 / SU ML: 0.034 / Cross valid method: FREE R-VALUE / ESU R: 0.047 / ESU R Free: 0.049 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1876
2494
5.065 %
Rwork
0.1652
46742
-
all
0.166
-
-
obs
-
49236
96.731 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 17.507 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.071 Å2
0 Å2
0 Å2
2-
-
0.071 Å2
0 Å2
3-
-
-
-0.141 Å2
Refinement step
Cycle: LAST / Resolution: 1.322→23.4 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1431
0
10
259
1700
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.013
1493
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1355
X-RAY DIFFRACTION
r_angle_refined_deg
1.596
1.649
2042
X-RAY DIFFRACTION
r_angle_other_deg
1.529
1.576
3188
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.672
5
196
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.587
26.032
63
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.338
15
245
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.563
15
2
X-RAY DIFFRACTION
r_chiral_restr
0.081
0.2
209
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1657
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
261
X-RAY DIFFRACTION
r_nbd_refined
0.221
0.2
322
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.176
0.2
1234
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
747
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.084
0.2
644
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.189
0.2
188
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.084
0.2
14
X-RAY DIFFRACTION
r_nbd_other
0.16
0.2
43
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.209
0.2
26
X-RAY DIFFRACTION
r_mcbond_it
1.59
1.572
764
X-RAY DIFFRACTION
r_mcbond_other
1.588
1.568
763
X-RAY DIFFRACTION
r_mcangle_it
2.458
2.347
953
X-RAY DIFFRACTION
r_mcangle_other
2.457
2.352
954
X-RAY DIFFRACTION
r_scbond_it
2.501
1.879
729
X-RAY DIFFRACTION
r_scbond_other
2.475
1.858
722
X-RAY DIFFRACTION
r_scangle_it
3.83
2.715
1084
X-RAY DIFFRACTION
r_scangle_other
3.803
2.679
1073
X-RAY DIFFRACTION
r_lrange_it
6.236
21.823
1771
X-RAY DIFFRACTION
r_lrange_other
5.837
20.555
1692
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.322-1.357
0.273
154
0.287
2714
X-RAY DIFFRACTION
76.3172
1.357-1.394
0.317
158
0.274
3021
X-RAY DIFFRACTION
87.4312
1.394-1.434
0.242
183
0.235
3205
X-RAY DIFFRACTION
95.7333
1.434-1.478
0.237
159
0.227
3248
X-RAY DIFFRACTION
99.7365
1.478-1.527
0.225
155
0.197
3200
X-RAY DIFFRACTION
99.9107
1.527-1.58
0.23
174
0.187
3058
X-RAY DIFFRACTION
99.9073
1.58-1.64
0.199
146
0.177
2967
X-RAY DIFFRACTION
99.9679
1.64-1.707
0.197
138
0.181
2865
X-RAY DIFFRACTION
100
1.707-1.783
0.182
141
0.171
2751
X-RAY DIFFRACTION
99.9654
1.783-1.87
0.178
124
0.164
2628
X-RAY DIFFRACTION
100
1.87-1.971
0.174
147
0.165
2492
X-RAY DIFFRACTION
100
1.971-2.09
0.196
130
0.163
2340
X-RAY DIFFRACTION
99.9595
2.09-2.234
0.16
119
0.151
2211
X-RAY DIFFRACTION
99.9142
2.234-2.413
0.177
114
0.144
2047
X-RAY DIFFRACTION
99.8614
2.413-2.643
0.149
93
0.139
1954
X-RAY DIFFRACTION
100
2.643-2.955
0.158
96
0.145
1709
X-RAY DIFFRACTION
99.8341
2.955-3.411
0.154
91
0.145
1540
X-RAY DIFFRACTION
99.9387
3.411-4.176
0.187
78
0.138
1290
X-RAY DIFFRACTION
99.0587
4.176-5.896
0.188
64
0.154
986
X-RAY DIFFRACTION
97.8565
+
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