Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.966 Å / Relative weight: 1
Reflection
Resolution: 1.44→38.359 Å / Num. obs: 71974 / % possible obs: 98.7 % / Redundancy: 3.1 % / CC1/2: 0.997 / Rmerge(I) obs: 0.075 / Net I/σ(I): 9.1
Reflection shell
Resolution: 1.44→1.469 Å / Redundancy: 3 % / Mean I/σ(I) obs: 2.1 / Num. unique obs: 3466 / CC1/2: 0.779 / Rrim(I) all: 0.431 / % possible all: 99.3
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house structure Resolution: 1.444→38.359 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.94 / SU B: 1.324 / SU ML: 0.051 / Cross valid method: FREE R-VALUE / ESU R: 0.077 / ESU R Free: 0.076 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.21
1169
4.993 %
Rwork
0.1843
22242
-
all
0.186
-
-
obs
-
23411
98.677 %
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: 13.559 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.31 Å2
-0 Å2
0 Å2
2-
-
-0.217 Å2
-0 Å2
3-
-
-
-0.093 Å2
Refinement step
Cycle: LAST / Resolution: 1.444→38.359 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1062
0
34
242
1338
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1130
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1033
X-RAY DIFFRACTION
r_angle_refined_deg
1.158
1.676
1535
X-RAY DIFFRACTION
r_angle_other_deg
1.207
1.594
2424
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.131
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
38.909
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.846
15
198
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.541
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
143
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1273
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
208
X-RAY DIFFRACTION
r_nbd_refined
0.195
0.2
252
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.164
0.2
937
X-RAY DIFFRACTION
r_nbtor_refined
0.169
0.2
531
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
396
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.121
0.2
167
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.061
0.2
7
X-RAY DIFFRACTION
r_nbd_other
0.157
0.2
39
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.097
0.2
31
X-RAY DIFFRACTION
r_mcbond_it
0.814
1.614
509
X-RAY DIFFRACTION
r_mcbond_other
0.813
1.614
510
X-RAY DIFFRACTION
r_mcangle_it
1.41
3.611
636
X-RAY DIFFRACTION
r_mcangle_other
1.413
3.622
636
X-RAY DIFFRACTION
r_scbond_it
1.128
1.826
621
X-RAY DIFFRACTION
r_scbond_other
1.127
1.826
622
X-RAY DIFFRACTION
r_scangle_it
1.898
3.964
895
X-RAY DIFFRACTION
r_scangle_other
1.897
3.964
896
X-RAY DIFFRACTION
r_lrange_it
4.649
16.783
1411
X-RAY DIFFRACTION
r_lrange_other
4.196
15.568
1337
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
1.444-1.481
0.293
82
0.246
1622
0.248
1719
0.833
0.868
99.1274
0.234
1.481-1.522
0.225
86
0.239
1573
0.238
1681
0.891
0.9
98.6913
0.223
1.522-1.566
0.233
73
0.224
1548
0.225
1644
0.91
0.916
98.601
0.211
1.566-1.614
0.211
77
0.214
1481
0.214
1572
0.926
0.926
99.1094
0.199
1.614-1.667
0.219
92
0.198
1444
0.199
1548
0.934
0.936
99.2248
0.18
1.667-1.725
0.253
66
0.202
1405
0.204
1479
0.912
0.936
99.4591
0.185
1.725-1.79
0.218
82
0.197
1358
0.198
1454
0.932
0.938
99.0371
0.182
1.79-1.863
0.213
72
0.18
1305
0.182
1392
0.92
0.947
98.9224
0.166
1.863-1.946
0.258
70
0.181
1248
0.185
1333
0.916
0.949
98.8747
0.169
1.946-2.041
0.165
67
0.169
1192
0.169
1282
0.965
0.963
98.2059
0.159
2.041-2.151
0.156
65
0.158
1133
0.158
1219
0.97
0.967
98.2773
0.15
2.151-2.281
0.193
61
0.161
1087
0.163
1158
0.95
0.961
99.1364
0.152
2.281-2.437
0.203
60
0.17
1034
0.172
1107
0.942
0.955
98.8257
0.163
2.437-2.632
0.213
58
0.185
945
0.187
1036
0.948
0.95
96.8147
0.179
2.632-2.882
0.246
39
0.176
875
0.178
946
0.939
0.954
96.6173
0.174
2.882-3.22
0.216
34
0.175
818
0.177
859
0.95
0.957
99.1851
0.178
3.22-3.713
0.148
27
0.16
742
0.16
775
0.969
0.973
99.2258
0.167
3.713-4.537
0.173
26
0.161
628
0.161
660
0.973
0.973
99.0909
0.171
4.537-6.372
0.35
18
0.212
505
0.217
533
0.922
0.952
98.1238
0.224
6.372-38.359
0.182
14
0.237
299
0.234
327
0.949
0.944
95.7187
0.265
+
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