Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.6→32.17 Å / Num. obs: 15655 / % possible obs: 94.9 % / Redundancy: 2.8 % / CC1/2: 0.999 / Rmerge(I) obs: 0.027 / Net I/σ(I): 26.4
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.306 / Mean I/σ(I) obs: 3.5 / Num. unique obs: 1866 / CC1/2: 0.515 / % possible all: 79.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: in house Resolution: 1.602→27.409 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.953 / SU B: 1.575 / SU ML: 0.054 / Cross valid method: FREE R-VALUE / ESU R: 0.088 / ESU R Free: 0.084 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1879
780
5 %
Rwork
0.1641
14821
-
all
0.165
-
-
obs
-
15601
94.146 %
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: 18.987 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.595 Å2
-0 Å2
-0 Å2
2-
-
-0.321 Å2
0 Å2
3-
-
-
0.915 Å2
Refinement step
Cycle: LAST / Resolution: 1.602→27.409 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
910
0
35
121
1066
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
989
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
923
X-RAY DIFFRACTION
r_angle_refined_deg
1.183
1.64
1332
X-RAY DIFFRACTION
r_angle_other_deg
1.244
1.633
2132
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.869
5
113
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
28.592
21.607
56
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.568
15
171
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.821
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.062
0.2
117
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1167
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
235
X-RAY DIFFRACTION
r_nbd_refined
0.196
0.2
208
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.163
0.2
774
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
476
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
369
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.127
0.2
83
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.267
0.2
6
X-RAY DIFFRACTION
r_nbd_other
0.165
0.2
44
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.153
0.2
16
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.006
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
1.199
2.215
450
X-RAY DIFFRACTION
r_mcbond_other
1.176
2.207
448
X-RAY DIFFRACTION
r_mcangle_it
2.029
4.96
564
X-RAY DIFFRACTION
r_mcangle_other
2.031
4.972
564
X-RAY DIFFRACTION
r_scbond_it
1.871
2.65
539
X-RAY DIFFRACTION
r_scbond_other
1.869
2.651
540
X-RAY DIFFRACTION
r_scangle_it
3.148
5.723
768
X-RAY DIFFRACTION
r_scangle_other
3.145
5.726
769
X-RAY DIFFRACTION
r_lrange_it
5.044
21.339
1159
X-RAY DIFFRACTION
r_lrange_other
4.88
20.745
1136
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
1.602-1.643
0.335
43
0.252
806
0.256
1191
0.776
0.85
71.2846
0.216
1.643-1.688
0.236
48
0.24
955
0.239
1183
0.895
0.876
84.7844
0.202
1.688-1.737
0.186
71
0.207
955
0.206
1114
0.937
0.922
92.1005
0.176
1.737-1.79
0.232
52
0.196
1017
0.197
1117
0.923
0.935
95.7028
0.155
1.79-1.848
0.236
43
0.187
994
0.189
1064
0.935
0.946
97.4624
0.152
1.848-1.913
0.217
61
0.177
941
0.179
1028
0.944
0.947
97.4708
0.148
1.913-1.985
0.226
27
0.16
961
0.161
1027
0.933
0.957
96.2025
0.132
1.985-2.065
0.221
51
0.159
881
0.162
965
0.94
0.961
96.5803
0.132
2.065-2.157
0.157
46
0.14
858
0.14
935
0.968
0.973
96.6845
0.12
2.157-2.261
0.143
41
0.131
829
0.132
895
0.975
0.978
97.2067
0.11
2.261-2.383
0.174
48
0.142
784
0.144
854
0.967
0.972
97.4239
0.114
2.383-2.526
0.138
34
0.145
747
0.145
795
0.968
0.967
98.239
0.121
2.526-2.699
0.197
38
0.142
733
0.145
782
0.952
0.969
98.5933
0.123
2.699-2.913
0.231
41
0.147
669
0.151
718
0.95
0.97
98.8858
0.128
2.913-3.187
0.157
41
0.155
605
0.155
652
0.97
0.971
99.0798
0.134
3.187-3.557
0.132
24
0.145
591
0.144
615
0.982
0.977
100
0.134
3.557-4.096
0.179
31
0.157
511
0.158
550
0.965
0.976
98.5455
0.152
4.096-4.989
0.173
15
0.17
434
0.17
457
0.955
0.971
98.2495
0.173
4.989-6.941
0.233
13
0.217
351
0.217
380
0.957
0.952
95.7895
0.209
6.941-27.409
0.182
12
0.208
199
0.207
244
0.953
0.951
86.4754
0.217
+
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