Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.2→45.36 Å / Cor.coef. Fo:Fc: 0.98 / Cor.coef. Fo:Fc free: 0.973 / SU B: 1.47 / SU ML: 0.027 / Cross valid method: THROUGHOUT / ESU R: 0.035 / ESU R Free: 0.036 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1653
1511
1.996 %
Rwork
0.1346
74185
-
all
0.135
-
-
obs
-
75696
99.55 %
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: 14.588 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.372 Å2
-0 Å2
-0 Å2
2-
-
-0.192 Å2
0 Å2
3-
-
-
0.564 Å2
Refinement step
Cycle: LAST / Resolution: 1.2→45.36 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1981
0
43
267
2291
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.013
2211
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
1990
X-RAY DIFFRACTION
r_angle_refined_deg
1.664
1.674
3016
X-RAY DIFFRACTION
r_angle_other_deg
1.481
1.619
4664
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.258
5
288
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.345
22.301
113
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.325
15
380
X-RAY DIFFRACTION
r_dihedral_angle_other_3_deg
13.729
15
1
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
13.835
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.091
0.2
284
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
2519
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
476
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
426
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.179
0.2
1820
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
1037
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.083
0.2
882
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.161
0.2
156
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.069
0.2
2
X-RAY DIFFRACTION
r_metal_ion_refined
0.046
0.2
4
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.1
0.2
5
X-RAY DIFFRACTION
r_nbd_other
0.17
0.2
51
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.162
0.2
22
X-RAY DIFFRACTION
r_mcbond_it
1.293
1.223
1057
X-RAY DIFFRACTION
r_mcbond_other
1.292
1.222
1056
X-RAY DIFFRACTION
r_mcangle_it
1.805
1.852
1331
X-RAY DIFFRACTION
r_mcangle_other
1.804
1.852
1332
X-RAY DIFFRACTION
r_scbond_it
2.061
1.533
1154
X-RAY DIFFRACTION
r_scbond_other
2.06
1.534
1155
X-RAY DIFFRACTION
r_scangle_it
2.506
2.179
1669
X-RAY DIFFRACTION
r_scangle_other
2.506
2.181
1670
X-RAY DIFFRACTION
r_lrange_it
3.512
15.903
2597
X-RAY DIFFRACTION
r_lrange_other
2.871
15.198
2533
X-RAY DIFFRACTION
r_rigid_bond_restr
1.857
3
4201
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.2-1.229
0.363
106
0.374
5337
X-RAY DIFFRACTION
97.1444
1.229-1.263
0.333
107
0.319
5234
X-RAY DIFFRACTION
99.8878
1.263-1.299
0.3
105
0.265
5152
X-RAY DIFFRACTION
99.7344
1.299-1.339
0.243
102
0.228
5012
X-RAY DIFFRACTION
99.9023
1.339-1.383
0.217
100
0.18
4880
X-RAY DIFFRACTION
99.9197
1.383-1.432
0.202
96
0.152
4703
X-RAY DIFFRACTION
99.9792
1.432-1.486
0.188
91
0.132
4528
X-RAY DIFFRACTION
99.6548
1.486-1.546
0.15
90
0.109
4358
X-RAY DIFFRACTION
99.7533
1.546-1.615
0.139
85
0.098
4208
X-RAY DIFFRACTION
99.9069
1.615-1.694
0.151
83
0.088
4024
X-RAY DIFFRACTION
99.9513
1.694-1.785
0.118
78
0.087
3844
X-RAY DIFFRACTION
99.7964
1.785-1.894
0.145
74
0.09
3626
X-RAY DIFFRACTION
99.623
1.894-2.024
0.104
71
0.09
3426
X-RAY DIFFRACTION
99.7149
2.024-2.186
0.142
66
0.095
3216
X-RAY DIFFRACTION
99.8783
2.186-2.395
0.126
60
0.092
2960
X-RAY DIFFRACTION
99.6042
2.395-2.677
0.132
55
0.11
2678
X-RAY DIFFRACTION
99.6354
2.677-3.09
0.144
48
0.134
2381
X-RAY DIFFRACTION
99.2644
3.09-3.782
0.169
42
0.122
2043
X-RAY DIFFRACTION
99.4752
3.782-5.337
0.161
33
0.138
1611
X-RAY DIFFRACTION
99.0958
5.337-45.36
0.246
19
0.25
964
X-RAY DIFFRACTION
99.6957
+
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