Resolution: 2.501→25.296 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.919 / SU B: 11.938 / SU ML: 0.242 / Cross valid method: FREE R-VALUE / ESU R: 0.471 / ESU R Free: 0.306 Details: Hydrogens have been added in their riding positions. Sulfur f'' term set to 2.5e to account for partial substitution of SeMet for Met
Rfactor
Num. reflection
% reflection
Rfree
0.2727
194
4.181 %
Rwork
0.2223
-
-
all
0.224
-
-
obs
-
4640
87.829 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å
Displacement parameters
Biso mean: 79.593 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.435 Å2
-0.218 Å2
0 Å2
2-
-
-0.435 Å2
0 Å2
3-
-
-
1.412 Å2
Refinement step
Cycle: LAST / Resolution: 2.501→25.296 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
783
0
0
16
799
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
788
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
748
X-RAY DIFFRACTION
r_angle_refined_deg
1.605
1.647
1052
X-RAY DIFFRACTION
r_angle_other_deg
1.262
1.577
1743
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.778
5
98
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.103
22.642
53
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
20.702
15
163
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.708
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.06
0.2
101
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
890
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
149
X-RAY DIFFRACTION
r_nbd_refined
0.222
0.2
176
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.19
0.2
673
X-RAY DIFFRACTION
r_nbtor_refined
0.153
0.2
372
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.086
0.2
425
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.154
0.2
20
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.258
0.2
11
X-RAY DIFFRACTION
r_nbd_other
0.227
0.2
51
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.142
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
7.567
7.783
395
X-RAY DIFFRACTION
r_mcbond_other
7.344
7.773
394
X-RAY DIFFRACTION
r_mcangle_it
9.843
11.721
492
X-RAY DIFFRACTION
r_mcangle_other
9.834
11.74
493
X-RAY DIFFRACTION
r_scbond_it
9.396
9.382
393
X-RAY DIFFRACTION
r_scbond_other
9.385
9.389
394
X-RAY DIFFRACTION
r_scangle_it
14.901
13.554
560
X-RAY DIFFRACTION
r_scangle_other
14.887
13.563
561
X-RAY DIFFRACTION
r_lrange_it
17.389
94.379
856
X-RAY DIFFRACTION
r_lrange_other
17.382
94.474
857
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.501-2.566
0.364
9
0.355
201
X-RAY DIFFRACTION
53.435
2.566-2.636
0.546
10
0.359
192
X-RAY DIFFRACTION
55.647
2.636-2.713
0.273
8
0.356
224
X-RAY DIFFRACTION
64.444
2.713-2.796
0.436
9
0.352
242
X-RAY DIFFRACTION
69.916
2.796-2.887
0.562
11
0.308
286
X-RAY DIFFRACTION
86.842
2.887-2.988
0.321
18
0.279
315
X-RAY DIFFRACTION
99.701
2.988-3.101
0.452
16
0.29
309
X-RAY DIFFRACTION
100
3.101-3.227
0.244
9
0.273
307
X-RAY DIFFRACTION
99.685
3.227-3.37
0.24
16
0.245
274
X-RAY DIFFRACTION
100
3.37-3.534
0.247
15
0.212
269
X-RAY DIFFRACTION
100
3.534-3.724
0.218
6
0.196
265
X-RAY DIFFRACTION
100
3.724-3.949
0.244
10
0.207
250
X-RAY DIFFRACTION
100
3.949-4.221
0.19
11
0.175
232
X-RAY DIFFRACTION
99.59
4.221-4.557
0.193
6
0.19
223
X-RAY DIFFRACTION
100
4.557-4.989
0.248
5
0.206
207
X-RAY DIFFRACTION
100
4.989-5.572
0.45
13
0.249
173
X-RAY DIFFRACTION
99.465
5.572-6.424
0.411
8
0.239
170
X-RAY DIFFRACTION
99.441
6.424-7.844
0.203
8
0.194
132
X-RAY DIFFRACTION
97.902
7.844-10.992
0.195
5
0.176
111
X-RAY DIFFRACTION
99.145
10.992-25.296
0.064
1
0.222
64
X-RAY DIFFRACTION
89.041
+
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