Resolution: 1.82→22.71 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.937 / WRfactor Rfree: 0.235 / WRfactor Rwork: 0.178 / SU B: 3.159 / SU ML: 0.1 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.153 / ESU R Free: 0.151 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Programs ARP/wARP, Molprobity, Coot have also been used in refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.249
679
4.9 %
RANDOM
Rwork
0.19
-
-
-
obs
0.192
13840
99.81 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 20.115 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.33 Å2
0 Å2
0 Å2
2-
-
1.97 Å2
0 Å2
3-
-
-
-0.64 Å2
Refinement step
Cycle: LAST / Resolution: 1.82→22.71 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1309
0
38
70
1417
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.021
1369
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
938
X-RAY DIFFRACTION
r_angle_refined_deg
1.437
1.982
1852
X-RAY DIFFRACTION
r_angle_other_deg
0.922
3
2260
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.693
5
168
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.629
22.381
63
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.281
15
226
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.485
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.084
0.2
206
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1516
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
293
X-RAY DIFFRACTION
r_nbd_refined
0.194
0.2
258
X-RAY DIFFRACTION
r_nbd_other
0.203
0.2
960
X-RAY DIFFRACTION
r_nbtor_refined
0.167
0.2
646
X-RAY DIFFRACTION
r_nbtor_other
0.083
0.2
693
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.128
0.2
66
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.107
0.2
1
X-RAY DIFFRACTION
r_metal_ion_refined
0.052
0.2
1
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.072
0.2
10
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.266
0.2
37
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.154
0.2
7
X-RAY DIFFRACTION
r_mcbond_it
2.656
2
923
X-RAY DIFFRACTION
r_mcbond_other
0.76
2
349
X-RAY DIFFRACTION
r_mcangle_it
3.214
3
1331
X-RAY DIFFRACTION
r_scbond_it
2.623
2
585
X-RAY DIFFRACTION
r_scangle_it
3.574
3
521
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 (%)
1.82-1.869
0.335
55
0.267
944
1008
99.107
1.869-1.92
0.331
50
0.225
919
976
99.283
1.92-1.975
0.296
62
0.214
892
958
99.582
1.975-2.036
0.247
41
0.197
868
913
99.562
2.036-2.102
0.246
49
0.181
843
892
100
2.102-2.175
0.222
40
0.187
837
878
99.886
2.175-2.256
0.238
44
0.181
794
838
100
2.256-2.347
0.267
37
0.18
773
810
100
2.347-2.451
0.284
38
0.18
750
788
100
2.451-2.569
0.24
46
0.184
695
741
100
2.569-2.706
0.23
30
0.194
692
722
100
2.706-2.867
0.212
34
0.181
641
675
100
2.867-3.062
0.269
20
0.201
628
648
100
3.062-3.302
0.249
25
0.189
561
586
100
3.302-3.61
0.343
19
0.19
546
565
100
3.61-4.023
0.237
22
0.173
486
508
100
4.023-4.621
0.193
25
0.157
425
450
100
4.621-5.602
0.238
23
0.192
361
384
100
5.602-7.692
0.37
11
0.236
308
319
100
7.692-22.71
0.109
8
0.191
198
207
99.517
+
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