Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 1.299→49.53 Å / Num. obs: 28760 / % possible obs: 99.7 % / Redundancy: 5.9 % / CC1/2: 0.999 / Net I/σ(I): 30.5
Reflection shell
Resolution: 1.299→1.37 Å / Mean I/σ(I) obs: 11.2 / Num. unique obs: 4083 / CC1/2: 0.987 / % possible all: 98.6
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0257
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: not published Resolution: 1.299→37.725 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.948 / SU B: 0.859 / SU ML: 0.038 / Cross valid method: FREE R-VALUE / ESU R: 0.063 / ESU R Free: 0.064 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2176
1407
4.902 %
Rwork
0.1915
-
-
all
0.193
-
-
obs
-
28705
99.591 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 17.491 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.211 Å2
0 Å2
0 Å2
2-
-
0.481 Å2
-0 Å2
3-
-
-
-0.271 Å2
Refinement step
Cycle: LAST / Resolution: 1.299→37.725 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1043
0
39
201
1283
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1182
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1096
X-RAY DIFFRACTION
r_angle_refined_deg
1.144
1.664
1615
X-RAY DIFFRACTION
r_angle_other_deg
1.188
1.616
2579
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.123
5
139
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.96
25.172
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.372
15
212
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.024
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.057
0.2
147
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1285
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
219
X-RAY DIFFRACTION
r_nbd_refined
0.191
0.2
249
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.16
0.2
976
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
559
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
400
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.117
0.2
133
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.121
0.2
22
X-RAY DIFFRACTION
r_nbd_other
0.201
0.2
79
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.099
0.2
31
X-RAY DIFFRACTION
r_mcbond_it
1.048
2.098
533
X-RAY DIFFRACTION
r_mcbond_other
1.042
2.093
532
X-RAY DIFFRACTION
r_mcangle_it
1.803
4.703
675
X-RAY DIFFRACTION
r_mcangle_other
1.802
4.711
676
X-RAY DIFFRACTION
r_scbond_it
1.362
2.349
649
X-RAY DIFFRACTION
r_scbond_other
1.361
2.348
650
X-RAY DIFFRACTION
r_scangle_it
2.296
5.122
938
X-RAY DIFFRACTION
r_scangle_other
2.294
5.121
939
X-RAY DIFFRACTION
r_lrange_it
5.362
20.877
1475
X-RAY DIFFRACTION
r_lrange_other
5.36
20.875
1476
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
1.299-1.333
0.247
91
0.222
1933
0.223
2086
0.921
0.931
97.0278
0.207
1.333-1.37
0.266
95
0.223
1954
0.225
2049
0.904
0.926
100
0.206
1.37-1.409
0.207
97
0.213
1916
0.213
2013
0.948
0.94
100
0.196
1.409-1.453
0.244
105
0.213
1794
0.214
1900
0.92
0.934
99.9474
0.201
1.453-1.5
0.213
86
0.205
1807
0.205
1893
0.941
0.943
100
0.197
1.5-1.553
0.214
93
0.204
1715
0.204
1808
0.944
0.945
100
0.199
1.553-1.611
0.228
108
0.212
1626
0.213
1734
0.933
0.939
100
0.211
1.611-1.677
0.213
68
0.197
1642
0.197
1711
0.941
0.949
99.9416
0.203
1.677-1.751
0.201
74
0.203
1547
0.203
1622
0.947
0.946
99.9383
0.216
1.751-1.837
0.189
76
0.205
1489
0.204
1565
0.951
0.944
100
0.221
1.837-1.936
0.252
67
0.2
1409
0.202
1476
0.921
0.939
100
0.225
1.936-2.053
0.19
77
0.181
1335
0.182
1413
0.951
0.955
99.9292
0.211
2.053-2.194
0.218
76
0.18
1265
0.183
1343
0.946
0.952
99.8511
0.216
2.194-2.369
0.219
63
0.18
1161
0.182
1227
0.955
0.956
99.7555
0.222
2.369-2.594
0.207
52
0.19
1098
0.191
1155
0.949
0.954
99.5671
0.235
2.594-2.899
0.256
43
0.19
1002
0.193
1047
0.926
0.945
99.809
0.244
2.899-3.344
0.203
44
0.18
893
0.182
942
0.943
0.957
99.4692
0.236
3.344-4.087
0.231
37
0.167
754
0.169
799
0.936
0.959
98.9987
0.23
4.087-5.747
0.221
32
0.171
606
0.174
642
0.955
0.963
99.3769
0.223
5.747-37.725
0.174
23
0.259
352
0.253
389
0.95
0.929
96.401
0.365
+
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