Resolution: 2.65→46.73 Å / Cor.coef. Fo:Fc: 0.934 / Cor.coef. Fo:Fc free: 0.888 / SU B: 15.064 / SU ML: 0.302 / Cross valid method: FREE R-VALUE / ESU R Free: 0.392 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2771
4012
4.921 %
Rwork
0.2125
77510
-
all
0.216
-
-
obs
-
81522
97.468 %
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: 48.316 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.079 Å2
0 Å2
3.034 Å2
2-
-
2.634 Å2
0 Å2
3-
-
-
-4.507 Å2
Refinement step
Cycle: LAST / Resolution: 2.65→46.73 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
20503
0
110
290
20903
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.002
0.013
20992
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
20504
X-RAY DIFFRACTION
r_angle_refined_deg
1.19
1.627
28364
X-RAY DIFFRACTION
r_angle_other_deg
1.058
1.578
47646
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.211
5
2658
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.88
23.607
901
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.807
15
3917
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.514
15
88
X-RAY DIFFRACTION
r_chiral_restr
0.039
0.2
2744
X-RAY DIFFRACTION
r_gen_planes_refined
0.003
0.02
22925
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
3935
X-RAY DIFFRACTION
r_nbd_refined
0.164
0.2
3922
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.17
0.2
18811
X-RAY DIFFRACTION
r_nbtor_refined
0.142
0.2
9771
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.073
0.2
8988
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.134
0.2
466
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.159
0.2
5
X-RAY DIFFRACTION
r_nbd_other
0.15
0.2
56
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.27
0.2
3
X-RAY DIFFRACTION
r_mcbond_it
1.395
5.136
10590
X-RAY DIFFRACTION
r_mcbond_other
1.395
5.135
10589
X-RAY DIFFRACTION
r_mcangle_it
2.394
7.698
13229
X-RAY DIFFRACTION
r_mcangle_other
2.394
7.698
13230
X-RAY DIFFRACTION
r_scbond_it
1.151
5.359
10402
X-RAY DIFFRACTION
r_scbond_other
1.151
5.359
10403
X-RAY DIFFRACTION
r_scangle_it
2.04
7.96
15124
X-RAY DIFFRACTION
r_scangle_other
2.04
7.96
15125
X-RAY DIFFRACTION
r_lrange_it
4.018
59.367
22278
X-RAY DIFFRACTION
r_lrange_other
4.016
59.378
22265
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.65-2.719
0.37
280
0.307
5667
X-RAY DIFFRACTION
98.0221
2.719-2.793
0.326
306
0.292
5631
X-RAY DIFFRACTION
98.8018
2.793-2.874
0.358
285
0.272
5420
X-RAY DIFFRACTION
98.413
2.874-2.963
0.354
307
0.256
5241
X-RAY DIFFRACTION
98.5085
2.963-3.06
0.316
292
0.244
5163
X-RAY DIFFRACTION
98.306
3.06-3.167
0.299
253
0.239
4985
X-RAY DIFFRACTION
98.2371
3.167-3.287
0.323
237
0.237
4744
X-RAY DIFFRACTION
98.3804
3.287-3.421
0.292
221
0.219
4634
X-RAY DIFFRACTION
98.1205
3.421-3.573
0.272
243
0.218
4384
X-RAY DIFFRACTION
97.6366
3.573-3.748
0.283
199
0.206
4240
X-RAY DIFFRACTION
97.3251
3.748-3.95
0.262
209
0.186
3938
X-RAY DIFFRACTION
96.2404
3.95-4.19
0.217
221
0.175
3806
X-RAY DIFFRACTION
97.1766
4.19-4.479
0.213
206
0.166
3465
X-RAY DIFFRACTION
96.4276
4.479-4.838
0.22
132
0.169
3361
X-RAY DIFFRACTION
96.5184
4.838-5.299
0.271
201
0.189
2968
X-RAY DIFFRACTION
96.3515
5.299-5.924
0.307
111
0.227
2802
X-RAY DIFFRACTION
96.5849
5.924-6.84
0.298
109
0.193
2445
X-RAY DIFFRACTION
95.4766
6.84-8.376
0.213
99
0.174
2081
X-RAY DIFFRACTION
95.74
8.376-11.838
0.21
66
0.178
1620
X-RAY DIFFRACTION
95.2004
11.838-46.73
0.273
35
0.267
915
X-RAY DIFFRACTION
91.6988
+
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