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→71.85 Å / Num. obs: 15652 / % possible obs: 95 % / Redundancy: 2.7 % / CC1/2: 0.997 / Rmerge(I) obs: 0.013 / Net I/σ(I): 51.7
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.039 / Mean I/σ(I) obs: 20 / Num. unique obs: 1821 / CC1/2: 0.959 / % possible all: 77
-
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 structure Resolution: 1.602→14.114 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.941 / SU B: 1.291 / SU ML: 0.047 / Cross valid method: FREE R-VALUE / ESU R: 0.088 / ESU R Free: 0.089 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1921
775
4.985 %
Rwork
0.1574
14771
-
all
0.159
-
-
obs
-
15546
93.962 %
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: 14.576 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.195 Å2
-0 Å2
-0 Å2
2-
-
-0.207 Å2
0 Å2
3-
-
-
0.401 Å2
Refinement step
Cycle: LAST / Resolution: 1.602→14.114 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
919
0
45
175
1139
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1002
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
939
X-RAY DIFFRACTION
r_angle_refined_deg
1.152
1.641
1342
X-RAY DIFFRACTION
r_angle_other_deg
1.243
1.621
2171
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.831
5
114
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.639
22.182
55
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.03
15
173
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.839
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.063
0.2
116
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1173
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
231
X-RAY DIFFRACTION
r_nbd_refined
0.193
0.2
212
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.163
0.2
781
X-RAY DIFFRACTION
r_nbtor_refined
0.165
0.2
469
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
395
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.105
0.2
129
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.14
0.2
4
X-RAY DIFFRACTION
r_nbd_other
0.171
0.2
47
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.107
0.2
26
X-RAY DIFFRACTION
r_mcbond_it
0.955
1.574
454
X-RAY DIFFRACTION
r_mcbond_other
0.954
1.574
455
X-RAY DIFFRACTION
r_mcangle_it
1.674
3.52
569
X-RAY DIFFRACTION
r_mcangle_other
1.672
3.519
570
X-RAY DIFFRACTION
r_scbond_it
1.344
1.934
548
X-RAY DIFFRACTION
r_scbond_other
1.343
1.941
549
X-RAY DIFFRACTION
r_scangle_it
2.277
4.087
770
X-RAY DIFFRACTION
r_scangle_other
2.276
4.097
771
X-RAY DIFFRACTION
r_lrange_it
5.53
16.093
1205
X-RAY DIFFRACTION
r_lrange_other
5.529
16.124
1206
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
0.242
41
0.183
784
0.185
1175
0.931
0.951
70.2128
0.155
1.643-1.687
0.184
49
0.175
907
0.175
1166
0.962
0.957
81.9897
0.151
1.687-1.735
0.172
65
0.166
937
0.166
1102
0.963
0.963
90.9256
0.147
1.735-1.788
0.206
58
0.167
1037
0.169
1123
0.952
0.961
97.5067
0.148
1.788-1.846
0.195
39
0.167
992
0.168
1042
0.944
0.961
98.9443
0.15
1.846-1.909
0.218
62
0.161
941
0.165
1017
0.95
0.958
98.6234
0.146
1.909-1.98
0.184
28
0.164
959
0.165
1007
0.951
0.959
98.0139
0.152
1.98-2.059
0.222
50
0.151
894
0.154
961
0.946
0.963
98.231
0.146
2.059-2.149
0.189
46
0.146
882
0.149
941
0.959
0.969
98.6185
0.143
2.149-2.251
0.169
42
0.138
809
0.139
869
0.968
0.973
97.9287
0.136
2.251-2.369
0.155
49
0.141
799
0.142
857
0.968
0.97
98.9498
0.145
2.369-2.509
0.194
32
0.141
761
0.143
810
0.96
0.971
97.9012
0.146
2.509-2.676
0.155
40
0.14
717
0.141
775
0.969
0.974
97.6774
0.149
2.676-2.882
0.175
40
0.152
658
0.154
707
0.964
0.97
98.727
0.161
2.882-3.143
0.162
38
0.147
606
0.148
655
0.969
0.973
98.3206
0.166
3.143-3.493
0.163
24
0.144
570
0.144
605
0.978
0.976
98.1818
0.164
3.493-3.993
0.209
28
0.148
508
0.151
558
0.955
0.973
96.0574
0.177
3.993-4.795
0.215
20
0.177
437
0.178
474
0.954
0.961
96.4135
0.222
4.795-6.421
0.317
15
0.206
367
0.211
399
0.939
0.937
95.7393
0.251
6.421-14.114
0.237
9
0.244
206
0.244
268
0.91
0.918
80.2239
0.294
+
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