Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92 Å / Relative weight: 1
Reflection
Resolution: 1.26→16.66 Å / Num. obs: 35636 / % possible obs: 99.1 % / Redundancy: 6.2 % / CC1/2: 0.999 / Rmerge(I) obs: 0.043 / Net I/σ(I): 27.4
Reflection shell
Resolution: 1.26→1.29 Å / Rmerge(I) obs: 0.551 / Mean I/σ(I) obs: 2.5 / Num. unique obs: 2463 / CC1/2: 0.818 / % possible all: 95.5
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0257
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house structure Resolution: 1.26→16.657 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.961 / SU B: 0.902 / SU ML: 0.039 / Cross valid method: FREE R-VALUE / ESU R: 0.055 / ESU R Free: 0.055 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2138
1782
5.01 %
Rwork
0.1957
33784
-
all
0.197
-
-
obs
-
35566
98.858 %
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: 19.953 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.482 Å2
0 Å2
0 Å2
2-
-
0.325 Å2
-0 Å2
3-
-
-
-0.807 Å2
Refinement step
Cycle: LAST / Resolution: 1.26→16.657 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1046
0
28
258
1332
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1132
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1048
X-RAY DIFFRACTION
r_angle_refined_deg
1.159
1.665
1547
X-RAY DIFFRACTION
r_angle_other_deg
1.176
1.614
2468
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.919
5
132
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.481
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.934
15
203
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
9.661
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.055
0.2
146
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1214
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
210
X-RAY DIFFRACTION
r_nbd_refined
0.185
0.2
221
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.162
0.2
897
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
532
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
386
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.109
0.2
176
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.182
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.168
0.2
46
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.064
0.2
36
X-RAY DIFFRACTION
r_mcbond_it
1.132
2.437
507
X-RAY DIFFRACTION
r_mcbond_other
1.132
2.431
506
X-RAY DIFFRACTION
r_mcangle_it
1.923
5.471
634
X-RAY DIFFRACTION
r_mcangle_other
1.921
5.481
635
X-RAY DIFFRACTION
r_scbond_it
1.394
2.648
625
X-RAY DIFFRACTION
r_scbond_other
1.395
2.65
624
X-RAY DIFFRACTION
r_scangle_it
2.353
5.813
909
X-RAY DIFFRACTION
r_scangle_other
2.351
5.812
910
X-RAY DIFFRACTION
r_lrange_it
5.513
24.105
1439
X-RAY DIFFRACTION
r_lrange_other
4.886
22.232
1348
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
1.26-1.293
0.279
117
0.287
2326
0.286
2575
0.845
0.86
94.8738
0.258
1.293-1.328
0.262
128
0.271
2372
0.271
2561
0.89
0.882
97.6181
0.239
1.328-1.366
0.286
116
0.26
2340
0.262
2481
0.87
0.885
98.9923
0.224
1.366-1.408
0.31
120
0.249
2266
0.252
2395
0.866
0.892
99.6242
0.214
1.408-1.454
0.311
111
0.241
2214
0.244
2336
0.893
0.909
99.5291
0.208
1.454-1.504
0.216
97
0.221
2143
0.221
2249
0.926
0.93
99.5998
0.191
1.504-1.56
0.226
126
0.22
2063
0.22
2201
0.931
0.936
99.4548
0.189
1.56-1.624
0.235
102
0.208
2004
0.209
2112
0.926
0.938
99.7159
0.182
1.624-1.695
0.232
96
0.206
1918
0.207
2023
0.938
0.943
99.5551
0.186
1.695-1.777
0.237
92
0.207
1831
0.208
1931
0.934
0.943
99.5857
0.189
1.777-1.872
0.197
107
0.199
1754
0.199
1868
0.945
0.945
99.6253
0.185
1.872-1.984
0.257
102
0.206
1653
0.209
1759
0.926
0.941
99.7726
0.196
1.984-2.119
0.209
70
0.185
1566
0.186
1654
0.941
0.945
98.9117
0.182
2.119-2.285
0.196
85
0.188
1448
0.188
1551
0.94
0.943
98.8395
0.189
2.285-2.499
0.226
68
0.19
1356
0.192
1428
0.929
0.947
99.7199
0.193
2.499-2.786
0.183
63
0.188
1254
0.188
1321
0.955
0.953
99.6972
0.198
2.786-3.202
0.227
66
0.179
1091
0.181
1164
0.939
0.952
99.3986
0.196
3.202-3.886
0.187
57
0.165
937
0.166
1012
0.964
0.967
98.2213
0.184
3.886-5.352
0.16
37
0.162
751
0.162
814
0.98
0.972
96.8059
0.195
5.352-16.657
0.18
22
0.196
497
0.196
520
0.971
0.966
99.8077
0.229
+
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