Resolution: 1.702→20 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.918 / WRfactor Rfree: 0.219 / WRfactor Rwork: 0.182 / SU B: 2.029 / SU ML: 0.069 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.109 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES: REFINED INDIVIDUALLY. The programs coot and PRODRG and MOLPROBITY servers were also used during refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.231
2437
5.056 %
RANDOM
Rwork
0.191
-
-
-
obs
0.193
48202
98.714 %
-
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: 13.169 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.767 Å2
0 Å2
0 Å2
2-
-
0.176 Å2
0 Å2
3-
-
-
0.591 Å2
Refinement step
Cycle: LAST / Resolution: 1.702→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3036
0
53
294
3383
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.016
0.022
3215
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2284
X-RAY DIFFRACTION
r_angle_refined_deg
1.474
1.957
4366
X-RAY DIFFRACTION
r_angle_other_deg
0.862
3.001
5453
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.067
5
381
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
28.748
22.289
166
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.401
15
521
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.148
15
33
X-RAY DIFFRACTION
r_chiral_restr
0.106
0.2
445
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
3566
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
743
X-RAY DIFFRACTION
r_mcbond_it
2.414
2
1875
X-RAY DIFFRACTION
r_mcbond_other
0.816
2
753
X-RAY DIFFRACTION
r_mcangle_it
3.537
3
3009
X-RAY DIFFRACTION
r_scbond_it
3.058
2
1340
X-RAY DIFFRACTION
r_scangle_it
4.585
3
1352
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 (%)
1.702-1.746
0.321
177
0.253
3185
3526
95.349
1.746-1.793
0.281
181
0.21
3254
3473
98.906
1.793-1.845
0.233
158
0.182
3168
3345
99.432
1.845-1.901
0.24
150
0.193
3092
3261
99.417
1.901-1.963
0.215
165
0.196
2972
3157
99.366
1.963-2.031
0.258
144
0.186
2908
3070
99.414
2.031-2.107
0.249
158
0.192
2799
2967
99.663
2.107-2.192
0.207
166
0.187
2677
2857
99.51
2.192-2.288
0.24
133
0.187
2614
2761
99.493
2.288-2.398
0.189
136
0.183
2480
2628
99.543
2.398-2.526
0.234
136
0.185
2367
2513
99.602
2.526-2.677
0.23
110
0.191
2281
2400
99.625
2.677-2.858
0.229
121
0.193
2119
2250
99.556
2.858-3.081
0.251
97
0.21
1990
2100
99.381
3.081-3.368
0.252
95
0.209
1839
1950
99.179
3.368-3.752
0.228
85
0.192
1665
1785
98.039
3.752-4.307
0.184
77
0.163
1488
1597
97.996
4.307-5.215
0.187
73
0.158
1275
1371
98.322
5.215-7.136
0.29
48
0.197
1027
1101
97.639
7.136-20
0.259
27
0.23
565
718
82.451
+
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