Resolution: 1.95→26.714 Å / Cor.coef. Fo:Fc: 0.943 / Cor.coef. Fo:Fc free: 0.917 / WRfactor Rfree: 0.239 / WRfactor Rwork: 0.201 / SU B: 3.959 / SU ML: 0.114 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.178 / ESU R Free: 0.164 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY PROGRAMS COOT AS WELL AS THE MOLPROBITY AND PRODRG SERVERS WERE ALSO USED DURING REFINEMENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.262
1914
1.205 %
thin shells (sftools)
Rwork
0.219
-
-
-
obs
0.219
158798
99.682 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 23.419 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.709 Å2
0 Å2
-1.136 Å2
2-
-
0.028 Å2
0 Å2
3-
-
-
0.163 Å2
Refinement step
Cycle: LAST / Resolution: 1.95→26.714 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
15143
0
202
675
16020
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.014
0.022
15583
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
10398
X-RAY DIFFRACTION
r_angle_refined_deg
1.425
1.977
21168
X-RAY DIFFRACTION
r_angle_other_deg
0.906
3
25358
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.71
5
2037
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.075
23.662
609
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.272
15
2558
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.671
15
116
X-RAY DIFFRACTION
r_chiral_restr
0.078
0.2
2458
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
17414
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
3008
X-RAY DIFFRACTION
r_mcbond_it
0.723
1.5
10133
X-RAY DIFFRACTION
r_mcbond_other
0.18
1.5
4134
X-RAY DIFFRACTION
r_mcangle_it
1.284
2
16225
X-RAY DIFFRACTION
r_scbond_it
2.045
3
5450
X-RAY DIFFRACTION
r_scangle_it
3.245
4.5
4939
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 (%)
1.95-2
0.476
130
0.398
11142
11668
96.606
2-2.055
0.342
126
0.316
11264
11423
99.711
2.055-2.114
0.336
116
0.268
10971
11087
100
2.114-2.179
0.287
131
0.231
10698
10829
100
2.179-2.25
0.256
93
0.224
10339
10436
99.962
2.25-2.328
0.267
92
0.226
9986
10082
99.96
2.328-2.415
0.286
194
0.213
9536
9732
99.979
2.415-2.513
0.288
100
0.217
9325
9426
99.989
2.513-2.624
0.239
81
0.208
8945
9028
99.978
2.624-2.75
0.262
162
0.211
8458
8623
99.965
2.75-2.897
0.168
63
0.207
8181
8244
100
2.897-3.071
0.294
111
0.227
7640
7754
99.961
3.071-3.28
0.266
71
0.232
7252
7325
99.973
3.28-3.538
0.282
93
0.228
6742
6838
99.956
3.538-3.869
0.272
76
0.212
6203
6285
99.905
3.869-4.315
0.226
80
0.18
5600
5700
99.649
4.315-4.961
0.181
60
0.155
4989
5060
99.783
4.961-6.024
0.241
66
0.21
4250
4317
99.977
6.024-8.31
0.275
48
0.237
3343
3393
99.941
8.31-26.714
0.213
21
0.209
2020
2054
99.367
+
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