Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.021→28.486 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.936 / SU B: 3.748 / SU ML: 0.104 / Cross valid method: THROUGHOUT / ESU R: 0.209 / ESU R Free: 0.168 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2102
971
5.038 %
Rwork
0.1651
18303
-
all
0.167
-
-
obs
-
19274
97.59 %
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: 26.469 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.013 Å2
-0 Å2
-0.03 Å2
2-
-
0.074 Å2
0 Å2
3-
-
-
-0.077 Å2
Refinement step
Cycle: LAST / Resolution: 2.021→28.486 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2513
0
34
187
2734
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.013
2608
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
2297
X-RAY DIFFRACTION
r_angle_refined_deg
1.453
1.663
3549
X-RAY DIFFRACTION
r_angle_other_deg
1.363
1.582
5285
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.72
5
305
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.833
24.15
147
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.282
15
435
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.336
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.072
0.2
349
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2979
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
640
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
517
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.188
0.2
2067
X-RAY DIFFRACTION
r_nbtor_refined
0.176
0.2
1330
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
1144
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.154
0.2
149
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.162
0.2
2
X-RAY DIFFRACTION
r_metal_ion_refined
0.107
0.2
4
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.218
0.2
32
X-RAY DIFFRACTION
r_nbd_other
0.267
0.2
95
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.167
0.2
19
X-RAY DIFFRACTION
r_mcbond_it
2.383
2.678
1223
X-RAY DIFFRACTION
r_mcbond_other
2.383
2.677
1222
X-RAY DIFFRACTION
r_mcangle_it
3.441
4.003
1527
X-RAY DIFFRACTION
r_mcangle_other
3.44
4.004
1528
X-RAY DIFFRACTION
r_scbond_it
2.827
2.935
1385
X-RAY DIFFRACTION
r_scbond_other
2.831
2.934
1352
X-RAY DIFFRACTION
r_scangle_it
4.309
4.298
2022
X-RAY DIFFRACTION
r_scangle_other
4.324
4.293
1969
X-RAY DIFFRACTION
r_lrange_it
5.614
31.162
3081
X-RAY DIFFRACTION
r_lrange_other
5.578
30.926
3009
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.021-2.074
0.239
70
0.163
1269
X-RAY DIFFRACTION
92.0275
2.074-2.13
0.296
79
0.175
1291
X-RAY DIFFRACTION
99.06
2.13-2.192
0.265
62
0.176
1327
X-RAY DIFFRACTION
98.7909
2.192-2.259
0.22
57
0.166
1232
X-RAY DIFFRACTION
98.9256
2.259-2.332
0.197
59
0.145
1227
X-RAY DIFFRACTION
98.9231
2.332-2.414
0.226
54
0.162
1183
X-RAY DIFFRACTION
99.0392
2.414-2.504
0.198
46
0.162
1127
X-RAY DIFFRACTION
98.7374
2.504-2.606
0.254
68
0.176
1106
X-RAY DIFFRACTION
98.9048
2.606-2.721
0.22
60
0.184
1032
X-RAY DIFFRACTION
98.645
2.721-2.852
0.218
45
0.166
1010
X-RAY DIFFRACTION
98.9681
2.852-3.005
0.245
50
0.172
956
X-RAY DIFFRACTION
99.0157
3.005-3.185
0.213
60
0.167
910
X-RAY DIFFRACTION
98.9796
3.185-3.402
0.202
45
0.171
835
X-RAY DIFFRACTION
98.324
3.402-3.671
0.206
44
0.169
795
X-RAY DIFFRACTION
98.7059
3.671-4.015
0.163
36
0.16
697
X-RAY DIFFRACTION
94.4588
4.015-4.479
0.144
36
0.143
649
X-RAY DIFFRACTION
96.3432
4.479-5.153
0.165
38
0.144
555
X-RAY DIFFRACTION
92.8012
5.153-6.265
0.258
19
0.191
484
X-RAY DIFFRACTION
93.8433
6.265-8.674
0.214
28
0.164
374
X-RAY DIFFRACTION
94.8113
8.674-28.486
0.218
15
0.164
244
X-RAY DIFFRACTION
97.3684
+
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