Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.6→32.06 Å / Num. obs: 15964 / % possible obs: 96.7 % / Redundancy: 5.2 % / CC1/2: 0.999 / Rmerge(I) obs: 0.0204 / Net I/σ(I): 42.1
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 3.5 % / Rmerge(I) obs: 0.075 / Mean I/σ(I) obs: 14 / Num. unique obs: 1869 / CC1/2: 0.978 / % possible all: 79.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house Resolution: 1.603→32.06 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.953 / SU B: 1.401 / SU ML: 0.051 / Cross valid method: FREE R-VALUE / ESU R: 0.091 / ESU R Free: 0.085 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1793
768
4.826 %
Rwork
0.1574
15147
-
all
0.159
-
-
obs
-
15915
96.338 %
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: 19.452 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.13 Å2
-0 Å2
-0 Å2
2-
-
-0.213 Å2
0 Å2
3-
-
-
0.344 Å2
Refinement step
Cycle: LAST / Resolution: 1.603→32.06 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
923
0
53
229
1205
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1050
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.015
995
X-RAY DIFFRACTION
r_angle_refined_deg
1.166
1.655
1409
X-RAY DIFFRACTION
r_angle_other_deg
1.252
1.62
2303
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.528
5
121
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.663
21.207
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.816
15
185
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
23.719
15
8
X-RAY DIFFRACTION
r_chiral_restr
0.062
0.2
120
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1158
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
245
X-RAY DIFFRACTION
r_nbd_refined
0.199
0.2
219
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.161
0.2
830
X-RAY DIFFRACTION
r_nbtor_refined
0.164
0.2
502
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.079
0.2
366
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.094
0.2
139
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.115
0.2
14
X-RAY DIFFRACTION
r_nbd_other
0.165
0.2
55
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.08
0.2
35
X-RAY DIFFRACTION
r_mcbond_it
1.066
2.182
472
X-RAY DIFFRACTION
r_mcbond_other
1.063
2.174
471
X-RAY DIFFRACTION
r_mcangle_it
1.808
4.88
597
X-RAY DIFFRACTION
r_mcangle_other
1.808
4.894
598
X-RAY DIFFRACTION
r_scbond_it
1.622
2.565
577
X-RAY DIFFRACTION
r_scbond_other
1.621
2.566
578
X-RAY DIFFRACTION
r_scangle_it
2.737
5.488
812
X-RAY DIFFRACTION
r_scangle_other
2.736
5.49
813
X-RAY DIFFRACTION
r_lrange_it
5.391
21.889
1298
X-RAY DIFFRACTION
r_lrange_other
5.389
21.879
1299
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.603-1.644
0.202
33
0.168
814
X-RAY DIFFRACTION
71.9015
1.644-1.689
0.225
58
0.173
957
X-RAY DIFFRACTION
85.9441
1.689-1.738
0.178
52
0.156
1042
X-RAY DIFFRACTION
97.7659
1.738-1.792
0.216
52
0.159
1054
X-RAY DIFFRACTION
99.1039
1.792-1.85
0.172
50
0.147
1011
X-RAY DIFFRACTION
99.9058
1.85-1.915
0.187
46
0.151
978
X-RAY DIFFRACTION
99.8051
1.915-1.987
0.171
45
0.147
971
X-RAY DIFFRACTION
99.7056
1.987-2.068
0.163
38
0.154
929
X-RAY DIFFRACTION
99.7936
2.068-2.16
0.211
42
0.145
888
X-RAY DIFFRACTION
100
2.16-2.265
0.156
48
0.142
847
X-RAY DIFFRACTION
100
2.265-2.387
0.164
40
0.139
810
X-RAY DIFFRACTION
99.7653
2.387-2.531
0.188
43
0.148
757
X-RAY DIFFRACTION
100
2.531-2.705
0.161
47
0.147
718
X-RAY DIFFRACTION
100
2.705-2.921
0.197
41
0.156
686
X-RAY DIFFRACTION
99.1814
2.921-3.199
0.15
31
0.16
618
X-RAY DIFFRACTION
99.084
3.199-3.574
0.203
29
0.155
576
X-RAY DIFFRACTION
99.6705
3.574-4.122
0.143
25
0.163
505
X-RAY DIFFRACTION
98.513
4.122-5.036
0.184
25
0.161
426
X-RAY DIFFRACTION
97.619
5.036-7.072
0.167
14
0.216
354
X-RAY DIFFRACTION
98.6595
7.072-32
0.227
9
0.233
206
X-RAY DIFFRACTION
89.5833
+
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