Method to determine structure: AB INITIO PHASING / Resolution: 1.101→22.874 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.984 / SU B: 1.392 / SU ML: 0.026 / Cross valid method: THROUGHOUT / ESU R: 0.034 / ESU R Free: 0.034 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1497
173
10.023 %
Rwork
0.1237
1553
-
all
0.126
-
-
obs
-
1726
87.481 %
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: 10.078 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.474 Å2
0 Å2
-0.704 Å2
2-
-
-0.517 Å2
-0 Å2
3-
-
-
0.14 Å2
Refinement step
Cycle: LAST / Resolution: 1.101→22.874 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
44
0
0
11
55
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
43
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
47
X-RAY DIFFRACTION
r_angle_refined_deg
1.7
1.783
57
X-RAY DIFFRACTION
r_angle_other_deg
1.229
1.67
108
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.254
5
5
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.734
30
1
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
8.683
15
9
X-RAY DIFFRACTION
r_chiral_restr
0.057
0.2
7
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
49
X-RAY DIFFRACTION
r_gen_planes_other
0
0.02
7
X-RAY DIFFRACTION
r_nbd_refined
0.066
0.2
3
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.158
0.2
22
X-RAY DIFFRACTION
r_nbtor_refined
0.116
0.2
18
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
33
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.06
0.2
4
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.048
0.2
1
X-RAY DIFFRACTION
r_nbd_other
0.2
0.2
14
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.104
0.2
5
X-RAY DIFFRACTION
r_mcbond_it
0.719
0.769
23
X-RAY DIFFRACTION
r_mcbond_other
0.676
0.755
22
X-RAY DIFFRACTION
r_mcangle_it
0.836
1.139
27
X-RAY DIFFRACTION
r_mcangle_other
0.83
1.148
28
X-RAY DIFFRACTION
r_scbond_it
0.92
0.873
20
X-RAY DIFFRACTION
r_scbond_other
0.911
0.883
20
X-RAY DIFFRACTION
r_scangle_it
0.728
1.271
30
X-RAY DIFFRACTION
r_scangle_other
0.724
1.277
30
X-RAY DIFFRACTION
r_lrange_it
4.085
12.255
38
X-RAY DIFFRACTION
r_lrange_other
1.018
8.888
36
X-RAY DIFFRACTION
r_rigid_bond_restr
1.02
3
90
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
Rfactor all
Num. reflection all
Fsc free
Fsc work
% reflection obs (%)
WRfactor Rwork
1.101-1.13
0.397
6
0.276
53
0.286
142
0.646
0.731
41.5493
0.267
1.13-1.161
0.339
9
0.274
79
0.28
147
0.798
0.82
59.8639
0.26
1.161-1.194
0.275
9
0.255
85
0.257
142
0.781
0.853
66.1972
0.247
1.194-1.231
0.225
11
0.22
101
0.22
122
0.816
0.875
91.8033
0.204
1.231-1.271
0.088
11
0.186
98
0.171
110
0.963
0.915
99.0909
0.158
1.271-1.316
0.229
11
0.2
100
0.203
115
0.937
0.927
96.5217
0.173
1.316-1.365
0.196
12
0.163
100
0.166
118
0.924
0.944
94.9153
0.147
1.365-1.421
0.199
10
0.191
95
0.192
116
0.965
0.927
90.5172
0.16
1.421-1.484
0.19
11
0.144
99
0.148
112
0.922
0.963
98.2143
0.129
1.484-1.556
0.218
12
0.129
105
0.136
119
0.937
0.971
98.3193
0.118
1.556-1.64
0.177
10
0.126
89
0.132
103
0.97
0.976
96.1165
0.108
1.64-1.739
0.172
7
0.125
69
0.128
80
0.943
0.975
95
0.109
1.739-1.858
0.175
9
0.097
78
0.102
88
0.96
0.983
98.8636
0.086
1.858-2.006
0.097
8
0.096
77
0.096
89
0.991
0.989
95.5056
0.088
2.006-2.195
0.16
9
0.081
79
0.086
88
0.975
0.992
100
0.079
2.195-2.452
0.134
9
0.074
74
0.079
83
0.988
0.993
100
0.075
2.452-2.826
0.167
5
0.073
49
0.082
55
0.989
0.996
98.1818
0.08
2.826-3.447
0.052
5
0.073
50
0.071
58
0.997
0.997
94.8276
0.09
3.447-4.821
0.097
6
0.07
48
0.073
57
0.995
0.996
94.7368
0.079
4.821-22.874
0.121
3
0.276
25
0.263
29
0.995
0.961
96.5517
0.339
+
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