Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.65→42.42 Å / Num. obs: 14271 / % possible obs: 95.9 % / Redundancy: 3 % / CC1/2: 0.999 / Net I/σ(I): 31.3
Reflection shell
Resolution: 1.65→1.74 Å / Redundancy: 2.5 % / Mean I/σ(I) obs: 5.8 / Num. unique obs: 1789 / CC1/2: 0.821 / % possible all: 85.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
autoPROC
datareduction
Aimless
datascaling
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: In house Resolution: 1.653→42.42 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.956 / SU B: 1.603 / SU ML: 0.055 / Cross valid method: FREE R-VALUE / ESU R: 0.099 / ESU R Free: 0.094 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1847
699
4.918 %
Rwork
0.1565
13515
-
all
0.158
-
-
obs
-
14214
94.836 %
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: 23.595 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.379 Å2
0 Å2
-0 Å2
2-
-
-0.777 Å2
0 Å2
3-
-
-
0.398 Å2
Refinement step
Cycle: LAST / Resolution: 1.653→42.42 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
931
0
53
202
1186
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1011
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
965
X-RAY DIFFRACTION
r_angle_refined_deg
1.15
1.656
1344
X-RAY DIFFRACTION
r_angle_other_deg
1.221
1.607
2233
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.884
5
114
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
32.518
22.037
54
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.293
15
175
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.244
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
115
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1093
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
227
X-RAY DIFFRACTION
r_nbd_refined
0.194
0.2
210
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.161
0.2
818
X-RAY DIFFRACTION
r_nbtor_refined
0.163
0.2
481
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
398
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.107
0.2
121
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.128
0.2
11
X-RAY DIFFRACTION
r_nbd_other
0.153
0.2
66
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.101
0.2
21
X-RAY DIFFRACTION
r_mcbond_it
1.077
2.691
456
X-RAY DIFFRACTION
r_mcbond_other
1.042
2.681
455
X-RAY DIFFRACTION
r_mcangle_it
1.748
6.038
570
X-RAY DIFFRACTION
r_mcangle_other
1.755
6.053
571
X-RAY DIFFRACTION
r_scbond_it
1.936
3.173
555
X-RAY DIFFRACTION
r_scbond_other
1.934
3.174
556
X-RAY DIFFRACTION
r_scangle_it
3.215
6.815
774
X-RAY DIFFRACTION
r_scangle_other
3.212
6.816
775
X-RAY DIFFRACTION
r_lrange_it
5.697
27.72
1209
X-RAY DIFFRACTION
r_lrange_other
5.697
27.72
1209
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
1.653-1.696
0.255
41
0.243
791
0.243
1080
0.893
0.905
77.037
0.208
1.696-1.742
0.258
44
0.193
901
0.196
1047
0.923
0.939
90.2579
0.168
1.742-1.792
0.21
55
0.187
922
0.188
1020
0.94
0.948
95.7843
0.163
1.792-1.847
0.212
39
0.182
957
0.184
1024
0.946
0.947
97.2656
0.157
1.847-1.908
0.253
48
0.185
878
0.188
953
0.931
0.949
97.1668
0.159
1.908-1.975
0.162
39
0.163
876
0.163
950
0.969
0.966
96.3158
0.145
1.975-2.049
0.196
48
0.152
830
0.154
908
0.963
0.969
96.696
0.137
2.049-2.133
0.168
39
0.153
812
0.153
879
0.965
0.971
96.8146
0.14
2.133-2.227
0.159
42
0.135
787
0.136
853
0.964
0.975
97.1864
0.12
2.227-2.336
0.188
37
0.138
742
0.14
797
0.961
0.973
97.7415
0.122
2.336-2.461
0.165
45
0.138
717
0.14
785
0.966
0.97
97.0701
0.121
2.461-2.61
0.183
36
0.142
685
0.144
734
0.959
0.969
98.2289
0.132
2.61-2.79
0.228
31
0.147
630
0.15
686
0.947
0.967
96.3557
0.134
2.79-3.012
0.16
30
0.14
586
0.142
639
0.967
0.969
96.4006
0.135
3.012-3.298
0.181
27
0.143
571
0.145
616
0.967
0.973
97.0779
0.14
3.298-3.684
0.169
26
0.142
497
0.144
540
0.978
0.978
96.8519
0.146
3.684-4.249
0.126
23
0.147
452
0.145
494
0.981
0.979
96.1538
0.159
4.249-5.191
0.214
18
0.149
405
0.152
434
0.961
0.972
97.4654
0.167
5.191-7.287
0.229
23
0.223
297
0.224
333
0.946
0.946
96.0961
0.243
7.287-42.423
0.134
8
0.197
179
0.194
216
0.979
0.961
86.5741
0.231
+
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