Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.61→36.05 Å / Num. obs: 15692 / % possible obs: 95.5 % / Redundancy: 2.7 % / Rmerge(I) obs: 0.019 / Net I/σ(I): 31.9
Reflection shell
Resolution: 1.61→1.7 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.065 / Mean I/σ(I) obs: 11.2 / Num. unique obs: 1924 / % possible all: 81.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: in house structure Resolution: 1.613→29.491 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.947 / SU B: 2.555 / SU ML: 0.049 / Cross valid method: FREE R-VALUE / ESU R: 0.086 / ESU R Free: 0.088 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1775
787
5.03 %
Rwork
0.1393
14860
-
all
0.141
-
-
obs
-
15647
94.721 %
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: 14.632 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.012 Å2
0 Å2
0 Å2
2-
-
0.017 Å2
-0 Å2
3-
-
-
-0.03 Å2
Refinement step
Cycle: LAST / Resolution: 1.613→29.491 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
941
0
34
301
1276
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
1033
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
954
X-RAY DIFFRACTION
r_angle_refined_deg
1.325
1.641
1391
X-RAY DIFFRACTION
r_angle_other_deg
1.409
1.614
2225
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.334
5
122
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.653
22.182
55
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.475
15
185
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
23.709
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.079
0.2
119
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
1143
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
225
X-RAY DIFFRACTION
r_nbd_refined
0.214
0.2
247
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
809
X-RAY DIFFRACTION
r_nbtor_refined
0.178
0.2
509
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
365
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.118
0.2
182
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.124
0.2
19
X-RAY DIFFRACTION
r_nbd_other
0.139
0.2
71
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.114
0.2
51
X-RAY DIFFRACTION
r_mcbond_it
0.906
1.358
476
X-RAY DIFFRACTION
r_mcbond_other
0.835
1.348
475
X-RAY DIFFRACTION
r_mcangle_it
1.506
3.031
599
X-RAY DIFFRACTION
r_mcangle_other
1.509
3.046
600
X-RAY DIFFRACTION
r_scbond_it
1.343
1.603
557
X-RAY DIFFRACTION
r_scbond_other
1.345
1.601
555
X-RAY DIFFRACTION
r_scangle_it
2.206
3.431
791
X-RAY DIFFRACTION
r_scangle_other
2.204
3.433
792
X-RAY DIFFRACTION
r_lrange_it
5.912
16.098
1360
X-RAY DIFFRACTION
r_lrange_other
5.91
16.102
1361
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
1.613-1.654
0.184
52
0.174
833
0.174
1183
0.928
0.939
74.8098
0.141
1.654-1.7
0.206
62
0.166
971
0.169
1189
0.938
0.944
86.8797
0.128
1.7-1.749
0.224
53
0.153
1013
0.156
1118
0.945
0.959
95.3488
0.126
1.749-1.802
0.182
48
0.153
1049
0.154
1104
0.954
0.961
99.3659
0.126
1.802-1.861
0.175
54
0.134
1007
0.136
1067
0.958
0.971
99.4377
0.115
1.861-1.926
0.174
61
0.135
954
0.137
1026
0.967
0.974
98.9279
0.116
1.926-1.999
0.147
45
0.127
953
0.128
1008
0.976
0.978
99.0079
0.114
1.999-2.08
0.125
48
0.125
918
0.125
973
0.979
0.979
99.2806
0.113
2.08-2.172
0.201
52
0.13
849
0.134
928
0.954
0.974
97.0905
0.12
2.172-2.277
0.179
50
0.13
816
0.133
890
0.957
0.969
97.3034
0.123
2.277-2.4
0.137
32
0.129
795
0.129
859
0.966
0.973
96.2747
0.123
2.4-2.544
0.169
38
0.143
723
0.145
788
0.962
0.969
96.5736
0.138
2.544-2.718
0.211
39
0.142
702
0.145
773
0.952
0.965
95.8603
0.139
2.718-2.934
0.254
23
0.151
674
0.155
726
0.939
0.956
96.0055
0.153
2.934-3.211
0.157
31
0.14
605
0.14
653
0.965
0.969
97.3966
0.144
3.211-3.585
0.141
26
0.126
564
0.127
610
0.982
0.982
96.7213
0.134
3.585-4.129
0.186
23
0.128
497
0.13
545
0.968
0.981
95.4128
0.145
4.129-5.032
0.177
16
0.13
415
0.131
455
0.967
0.981
94.7253
0.149
5.032-7.016
0.214
17
0.173
333
0.174
377
0.94
0.968
92.8382
0.194
7.016-29.491
0.175
17
0.177
189
0.177
243
0.971
0.968
84.7737
0.202
Refinement TLS params.
Method: refined / Origin x: 32.6654 Å / Origin y: 10.4345 Å / Origin z: 0.3996 Å
11
12
13
21
22
23
31
32
33
T
0.0093 Å2
-0.0009 Å2
0.0064 Å2
-
0.0042 Å2
-0.0032 Å2
-
-
0.0095 Å2
L
0.9009 °2
0.0401 °2
0.1251 °2
-
0.0299 °2
0.0107 °2
-
-
0.036 °2
S
0.0215 Å °
0.0131 Å °
-0.0088 Å °
-0.0047 Å °
-0.0077 Å °
-0.0031 Å °
-0.0088 Å °
0.0056 Å °
-0.0138 Å °
Refinement TLS group
Selection: ALL
+
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