Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.76→42.44 Å / Num. obs: 12247 / % possible obs: 97.5 % / Redundancy: 3.4 % / CC1/2: 0.997 / Rmerge(I) obs: 0.079 / Net I/σ(I): 11.5
Reflection shell
Resolution: 1.76→1.86 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.467 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 1783 / CC1/2: 0.809 / % possible all: 99.6
-
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: 1.762→32.14 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.946 / SU B: 2.595 / SU ML: 0.081 / Cross valid method: FREE R-VALUE / ESU R: 0.124 / ESU R Free: 0.113 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1893
617
5.055 %
Rwork
0.1561
11588
-
all
0.158
-
-
obs
-
12205
96.788 %
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: 20.143 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.192 Å2
-0 Å2
-0 Å2
2-
-
-0.541 Å2
0 Å2
3-
-
-
0.733 Å2
Refinement step
Cycle: LAST / Resolution: 1.762→32.14 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
919
0
35
273
1227
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
1019
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
953
X-RAY DIFFRACTION
r_angle_refined_deg
1.187
1.65
1374
X-RAY DIFFRACTION
r_angle_other_deg
1.226
1.635
2203
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.184
5
118
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.218
21.356
59
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.477
15
179
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.209
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.064
0.2
118
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1215
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
245
X-RAY DIFFRACTION
r_nbd_refined
0.189
0.2
228
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.167
0.2
797
X-RAY DIFFRACTION
r_nbtor_refined
0.163
0.2
487
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
350
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.165
0.2
191
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.028
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.148
0.2
13
X-RAY DIFFRACTION
r_nbd_other
0.177
0.2
65
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.119
0.2
45
X-RAY DIFFRACTION
r_mcbond_it
1.418
2.145
464
X-RAY DIFFRACTION
r_mcbond_other
1.384
2.133
462
X-RAY DIFFRACTION
r_mcangle_it
2.471
4.785
585
X-RAY DIFFRACTION
r_mcangle_other
2.476
4.804
585
X-RAY DIFFRACTION
r_scbond_it
1.833
2.535
555
X-RAY DIFFRACTION
r_scbond_other
1.831
2.537
556
X-RAY DIFFRACTION
r_scangle_it
3.106
5.458
789
X-RAY DIFFRACTION
r_scangle_other
3.104
5.462
790
X-RAY DIFFRACTION
r_lrange_it
7.286
23.559
1320
X-RAY DIFFRACTION
r_lrange_other
6.308
20.548
1219
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
1.762-1.807
0.201
34
0.232
871
0.23
909
0.911
0.899
99.56
0.197
1.807-1.857
0.241
55
0.225
812
0.226
873
0.916
0.908
99.3127
0.19
1.857-1.91
0.279
44
0.206
809
0.21
863
0.884
0.911
98.8412
0.174
1.91-1.969
0.245
52
0.194
779
0.197
841
0.921
0.929
98.8109
0.16
1.969-2.033
0.179
45
0.178
774
0.178
829
0.948
0.944
98.7937
0.15
2.033-2.104
0.198
46
0.16
731
0.162
789
0.946
0.952
98.4791
0.137
2.104-2.183
0.208
28
0.154
724
0.156
770
0.955
0.954
97.6623
0.129
2.183-2.272
0.224
34
0.153
671
0.157
724
0.944
0.957
97.3757
0.128
2.272-2.372
0.224
31
0.128
668
0.132
715
0.93
0.967
97.7622
0.106
2.372-2.488
0.169
30
0.138
628
0.14
685
0.964
0.967
96.0584
0.113
2.488-2.621
0.153
31
0.134
591
0.135
646
0.969
0.969
96.2848
0.115
2.621-2.779
0.164
30
0.143
565
0.144
613
0.955
0.967
97.0636
0.117
2.779-2.969
0.205
31
0.141
542
0.144
592
0.945
0.97
96.7905
0.118
2.969-3.205
0.173
25
0.139
488
0.141
539
0.973
0.97
95.1762
0.121
3.205-3.507
0.125
26
0.126
447
0.126
504
0.978
0.979
93.8492
0.117
3.507-3.916
0.193
24
0.135
409
0.138
464
0.963
0.977
93.319
0.131
3.916-4.51
0.154
18
0.137
363
0.137
416
0.972
0.978
91.5865
0.134
4.51-5.497
0.197
13
0.15
320
0.151
364
0.971
0.972
91.4835
0.151
5.497-7.663
0.212
10
0.21
243
0.21
284
0.958
0.954
89.0845
0.196
7.663-32.14
0.143
10
0.201
153
0.198
188
0.97
0.968
86.7021
0.212
+
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