Resolution: 2.53→30 Å / Cor.coef. Fo:Fc: 0.94 / Cor.coef. Fo:Fc free: 0.914 / WRfactor Rfree: 0.206 / WRfactor Rwork: 0.177 / SU B: 9.194 / SU ML: 0.202 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.581 / ESU R Free: 0.281 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. U VALUES: REFINED INDIVIDUALLY. Programs coot, molprobity have also been used in refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
1233
5.695 %
Thin shells
Rwork
0.2
-
-
-
obs
0.202
21649
99.6 %
-
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: 29.206 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.1 Å2
0 Å2
0 Å2
2-
-
-1.061 Å2
0 Å2
3-
-
-
-0.04 Å2
Refinement step
Cycle: LAST / Resolution: 2.53→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4235
0
4
24
4263
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.022
4342
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
2878
X-RAY DIFFRACTION
r_angle_refined_deg
1.081
1.95
5902
X-RAY DIFFRACTION
r_angle_other_deg
0.861
3.003
7023
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.644
5
550
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.039
24.792
192
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.941
15
693
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.237
15
17
X-RAY DIFFRACTION
r_chiral_restr
0.064
0.2
651
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.021
4887
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
862
X-RAY DIFFRACTION
r_mcbond_it
1.022
2
2744
X-RAY DIFFRACTION
r_mcbond_other
0.131
2
1119
X-RAY DIFFRACTION
r_mcangle_it
1.801
3
4402
X-RAY DIFFRACTION
r_scbond_it
1.045
2
1598
X-RAY DIFFRACTION
r_scangle_it
1.613
3
1500
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 (%)
2.53-2.595
0.371
126
0.307
1428
1573
98.792
2.595-2.666
0
0.265
1518
1533
99.022
2.666-2.742
0.303
129
0.244
1332
1475
99.051
2.742-2.826
0.231
106
0.228
1353
1469
99.319
2.826-2.918
0.291
94
0.241
1295
1397
99.427
2.918-3.019
0
0.24
1350
1358
99.411
3.019-3.132
0.275
105
0.229
1218
1329
99.549
3.132-3.258
0.29
92
0.228
1154
1252
99.521
3.258-3.402
0.238
71
0.193
1156
1227
100
3.402-3.565
0.261
80
0.195
1085
1165
100
3.565-3.755
0.24
50
0.179
1075
1125
100
3.755-3.979
0.224
49
0.167
1006
1055
100
3.979-4.249
0.19
52
0.155
957
1009
100
4.249-4.581
0.156
77
0.153
867
944
100
4.581-5.007
0.174
50
0.153
820
870
100
5.007-5.578
0.255
32
0.19
761
793
100
5.578-6.405
0.257
46
0.222
667
713
100
6.405-7.756
0.183
31
0.219
588
619
100
7.756-10.62
0.157
21
0.18
482
503
100
10.62-30
0.337
22
0.221
304
327
99.694
+
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