Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.93→29.9 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.937 / SU B: 4.281 / SU ML: 0.113 / Cross valid method: THROUGHOUT / ESU R: 0.173 / ESU R Free: 0.159 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.209
2998
4.908 %
RANDOM
Rwork
0.161
58081
-
-
all
0.163
-
-
-
obs
-
61079
92.4 %
-
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: 24.663 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.013 Å2
-0.006 Å2
0 Å2
2-
-
-0.013 Å2
-0 Å2
3-
-
-
0.042 Å2
Refinement step
Cycle: LAST / Resolution: 1.93→29.9 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
6464
0
12
800
7276
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.007
0.012
6596
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
5875
X-RAY DIFFRACTION
r_angle_refined_deg
1.38
1.66
8905
X-RAY DIFFRACTION
r_angle_other_deg
0.479
1.579
13524
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.002
5
828
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
6.339
5
42
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.019
10
1048
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.485
10
353
X-RAY DIFFRACTION
r_chiral_restr
0.069
0.2
918
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
8046
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
1594
X-RAY DIFFRACTION
r_nbd_refined
0.23
0.2
1736
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.179
0.2
5459
X-RAY DIFFRACTION
r_nbtor_refined
0.188
0.2
3362
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.072
0.2
3530
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.206
0.2
660
X-RAY DIFFRACTION
r_metal_ion_refined
0.1
0.2
18
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.208
0.2
9
X-RAY DIFFRACTION
r_nbd_other
0.21
0.2
76
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.143
0.2
24
X-RAY DIFFRACTION
r_mcbond_it
2.066
2.496
3330
X-RAY DIFFRACTION
r_mcbond_other
2.066
2.496
3330
X-RAY DIFFRACTION
r_mcangle_it
3.146
4.468
4152
X-RAY DIFFRACTION
r_mcangle_other
3.147
4.468
4153
X-RAY DIFFRACTION
r_scbond_it
3.08
2.842
3266
X-RAY DIFFRACTION
r_scbond_other
3.08
2.841
3265
X-RAY DIFFRACTION
r_scangle_it
4.912
5.038
4753
X-RAY DIFFRACTION
r_scangle_other
4.912
5.038
4754
X-RAY DIFFRACTION
r_lrange_it
6.688
25.731
8340
X-RAY DIFFRACTION
r_lrange_other
6.441
24.193
8081
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.931-1.981
0.416
20
0.306
416
X-RAY DIFFRACTION
7.3524
1.981-2.035
0.285
71
0.264
1564
X-RAY DIFFRACTION
28.639
2.035-2.094
0.255
111
0.234
2386
X-RAY DIFFRACTION
44.5973
2.094-2.158
0.253
188
0.231
2820
X-RAY DIFFRACTION
55.7037
2.158-2.229
0.257
188
0.214
3302
X-RAY DIFFRACTION
66.2868
2.229-2.306
0.274
221
0.22
3673
X-RAY DIFFRACTION
77.4617
2.306-2.393
0.241
216
0.198
4153
X-RAY DIFFRACTION
88.6926
2.393-2.49
0.25
205
0.199
4307
X-RAY DIFFRACTION
95.4517
2.49-2.6
0.23
179
0.177
4332
X-RAY DIFFRACTION
100
2.6-2.726
0.213
185
0.161
4152
X-RAY DIFFRACTION
100
2.726-2.872
0.206
205
0.145
3894
X-RAY DIFFRACTION
100
2.872-3.044
0.191
229
0.154
3706
X-RAY DIFFRACTION
100
3.044-3.252
0.217
155
0.159
3488
X-RAY DIFFRACTION
100
3.252-3.509
0.217
176
0.154
3278
X-RAY DIFFRACTION
100
3.509-3.839
0.194
139
0.146
2992
X-RAY DIFFRACTION
100
3.839-4.283
0.183
142
0.122
2679
X-RAY DIFFRACTION
100
4.283-4.929
0.165
121
0.117
2395
X-RAY DIFFRACTION
100
4.929-5.996
0.195
99
0.146
2042
X-RAY DIFFRACTION
100
5.996-8.315
0.165
95
0.128
1578
X-RAY DIFFRACTION
100
8.315-29.9
0.151
53
0.149
924
X-RAY DIFFRACTION
99.8978
+
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