Resolution: 2.75→30.002 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.902 / SU B: 19.86 / SU ML: 0.379 / Cross valid method: FREE R-VALUE / ESU R Free: 0.423 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2946
1540
-
Rwork
0.2385
17702
-
all
0.243
-
-
obs
-
19242
99.319 %
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: 79.473 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.112 Å2
-0 Å2
-0 Å2
2-
-
5.641 Å2
-0 Å2
3-
-
-
-4.529 Å2
Refinement step
Cycle: LAST / Resolution: 2.75→30.002 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4535
0
2
0
4537
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.002
0.013
4641
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
4249
X-RAY DIFFRACTION
r_angle_refined_deg
1.203
1.65
6285
X-RAY DIFFRACTION
r_angle_other_deg
1.098
1.577
9887
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.069
5
581
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.701
23.233
232
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
21.198
15
813
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.225
15
23
X-RAY DIFFRACTION
r_chiral_restr
0.043
0.2
604
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
5174
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
935
X-RAY DIFFRACTION
r_nbd_refined
0.2
0.2
1081
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.188
0.2
3797
X-RAY DIFFRACTION
r_nbtor_refined
0.155
0.2
2197
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
2353
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.16
0.2
107
X-RAY DIFFRACTION
r_metal_ion_refined
0.388
0.2
3
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.434
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.169
0.2
45
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.122
0.2
1
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
0.223
0.2
3
X-RAY DIFFRACTION
r_mcbond_it
5.529
17.134
2327
X-RAY DIFFRACTION
r_mcbond_other
5.517
17.136
2325
X-RAY DIFFRACTION
r_mcangle_it
8.288
25.734
2907
X-RAY DIFFRACTION
r_mcangle_other
8.282
25.733
2907
X-RAY DIFFRACTION
r_scbond_it
5.547
17.687
2314
X-RAY DIFFRACTION
r_scbond_other
5.546
17.685
2315
X-RAY DIFFRACTION
r_scangle_it
8.537
26.201
3378
X-RAY DIFFRACTION
r_scangle_other
8.536
26.2
3379
X-RAY DIFFRACTION
r_lrange_it
13.751
161.607
18655
X-RAY DIFFRACTION
r_lrange_other
13.752
161.607
18651
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Num. reflection all
% reflection obs (%)
WRfactor Rwork
2.75-2.821
0.411
101
0.383
1164
1361
92.9464
0.368
2.821-2.897
0.399
109
0.353
1254
1375
99.1273
0.323
2.897-2.981
0.363
104
0.313
1196
1300
100
0.281
2.981-3.071
0.392
105
0.315
1203
1308
100
0.285
3.071-3.171
0.302
98
0.268
1130
1228
100
0.234
3.171-3.281
0.366
100
0.267
1144
1244
100
0.231
3.281-3.403
0.309
92
0.279
1065
1157
100
0.25
3.403-3.54
0.372
91
0.264
1043
1134
100
0.242
3.54-3.695
0.296
87
0.252
997
1084
100
0.229
3.695-3.873
0.339
83
0.241
956
1039
100
0.226
3.873-4.079
0.274
79
0.241
914
993
100
0.221
4.079-4.321
0.263
77
0.192
882
959
100
0.183
4.321-4.613
0.288
72
0.196
823
895
100
0.189
4.613-4.972
0.243
66
0.202
765
831
100
0.196
4.972-5.432
0.271
63
0.233
717
780
100
0.221
5.432-6.048
0.327
57
0.276
666
723
100
0.261
6.048-6.937
0.324
51
0.256
587
639
99.8435
0.248
6.937-8.385
0.254
44
0.193
500
544
100
0.206
8.385-11.421
0.174
36
0.154
419
455
100
0.178
11.421-30.002
0.304
25
0.263
277
302
100
0.301
+
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