Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house model Resolution: 1.31→34 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.958 / SU B: 1.217 / SU ML: 0.049 / Cross valid method: FREE R-VALUE / ESU R: 0.063 / ESU R Free: 0.064 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2205
1562
5.114 %
Rwork
0.1954
28981
-
all
0.197
-
-
obs
-
30543
98.193 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL PLUS MASK
Displacement parameters
Biso mean: 25.147 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.714 Å2
0 Å2
0 Å2
2-
-
-0.278 Å2
0 Å2
3-
-
-
-0.436 Å2
Refinement step
Cycle: LAST / Resolution: 1.31→34 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1061
0
48
194
1303
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
1214
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1137
X-RAY DIFFRACTION
r_angle_refined_deg
1.18
1.658
1661
X-RAY DIFFRACTION
r_angle_other_deg
1.212
1.633
2636
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.444
5
140
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.686
24.921
63
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.078
15
209
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.401
15
4
X-RAY DIFFRACTION
r_chiral_restr
0.056
0.2
148
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1538
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
278
X-RAY DIFFRACTION
r_nbd_refined
0.194
0.2
263
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.168
0.2
976
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
575
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
422
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.111
0.2
139
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.181
0.2
13
X-RAY DIFFRACTION
r_nbd_other
0.173
0.2
89
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.163
0.2
26
X-RAY DIFFRACTION
r_mcbond_it
1.423
3.133
545
X-RAY DIFFRACTION
r_mcbond_other
1.422
3.142
546
X-RAY DIFFRACTION
r_mcangle_it
2.297
7.053
691
X-RAY DIFFRACTION
r_mcangle_other
2.297
7.057
691
X-RAY DIFFRACTION
r_scbond_it
1.967
3.476
669
X-RAY DIFFRACTION
r_scbond_other
1.966
3.476
670
X-RAY DIFFRACTION
r_scangle_it
3.206
7.608
970
X-RAY DIFFRACTION
r_scangle_other
3.204
7.608
971
X-RAY DIFFRACTION
r_lrange_it
5.704
30.617
1460
X-RAY DIFFRACTION
r_lrange_other
5.702
30.618
1461
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.31-1.344
0.29
127
2036
X-RAY DIFFRACTION
95.9627
1.344-1.381
0.321
114
0.292
2038
X-RAY DIFFRACTION
97.0243
1.381-1.421
0.273
104
1975
X-RAY DIFFRACTION
97.2859
1.421-1.464
0.263
110
0.243
1920
X-RAY DIFFRACTION
97.5024
1.464-1.512
0.256
90
0.224
1884
X-RAY DIFFRACTION
97.4815
1.512-1.565
0.246
82
0.216
1833
X-RAY DIFFRACTION
97.754
1.565-1.624
0.22
104
0.204
1752
X-RAY DIFFRACTION
98.0454
1.624-1.69
0.213
104
1696
X-RAY DIFFRACTION
98.2533
1.69-1.765
0.217
94
0.204
1646
X-RAY DIFFRACTION
98.7514
1.765-1.851
0.216
80
0.207
1556
X-RAY DIFFRACTION
97.381
1.851-1.951
0.243
90
0.21
1485
X-RAY DIFFRACTION
98.7461
1.951-2.069
0.218
77
0.195
1433
X-RAY DIFFRACTION
99.3421
2.069-2.211
0.18
69
0.18
1367
X-RAY DIFFRACTION
99.0345
2.211-2.387
0.183
56
0.176
1279
X-RAY DIFFRACTION
99.3304
2.387-2.614
0.232
57
0.187
1169
X-RAY DIFFRACTION
99.513
2.614-2.92
0.252
60
0.186
1073
X-RAY DIFFRACTION
99.9118
2.92-3.368
0.207
46
0.19
962
X-RAY DIFFRACTION
99.9009
3.368-4.115
0.197
46
0.169
815
X-RAY DIFFRACTION
99.884
4.115-5.777
0.24
34
0.18
658
X-RAY DIFFRACTION
99.8557
5.777-10
0.19
18
404
X-RAY DIFFRACTION
99.7636
+
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