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→42.29 Å / Num. obs: 15516 / % possible obs: 94.6 % / Redundancy: 2.4 % / CC1/2: 0.996 / Rmerge(I) obs: 0.017 / Net I/σ(I): 33.1
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.066 / Mean I/σ(I) obs: 10.2 / Num. unique obs: 1660 / CC1/2: 0.924 / % possible all: 71
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: FOURIER SYNTHESIS Starting model: in house structure Resolution: 1.602→32.007 Å / Cor.coef. Fo:Fc: 0.965 / Cor.coef. Fo:Fc free: 0.95 / SU B: 1.422 / SU ML: 0.05 / Cross valid method: FREE R-VALUE / ESU R: 0.09 / ESU R Free: 0.087 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1832
741
4.811 %
Rwork
0.1549
14661
-
all
0.156
-
-
obs
-
15402
93.589 %
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: 20.022 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.078 Å2
-0 Å2
-0 Å2
2-
-
-0.291 Å2
0 Å2
3-
-
-
0.369 Å2
Refinement step
Cycle: LAST / Resolution: 1.602→32.007 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
923
0
62
185
1170
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
1045
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
980
X-RAY DIFFRACTION
r_angle_refined_deg
1.176
1.656
1397
X-RAY DIFFRACTION
r_angle_other_deg
1.224
1.625
2280
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.755
5
119
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.623
21.754
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.41
15
180
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.243
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.061
0.2
118
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1142
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
227
X-RAY DIFFRACTION
r_nbd_refined
0.194
0.2
226
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.165
0.2
827
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
492
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
391
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.103
0.2
145
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.14
0.2
10
X-RAY DIFFRACTION
r_nbd_other
0.146
0.2
69
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.088
0.2
29
X-RAY DIFFRACTION
r_mcbond_it
1.093
2.271
467
X-RAY DIFFRACTION
r_mcbond_other
1.073
2.262
466
X-RAY DIFFRACTION
r_mcangle_it
1.873
5.082
589
X-RAY DIFFRACTION
r_mcangle_other
1.877
5.095
590
X-RAY DIFFRACTION
r_scbond_it
1.752
2.72
578
X-RAY DIFFRACTION
r_scbond_other
1.751
2.719
579
X-RAY DIFFRACTION
r_scangle_it
2.855
5.779
808
X-RAY DIFFRACTION
r_scangle_other
2.854
5.777
809
X-RAY DIFFRACTION
r_lrange_it
5.73
23.059
1295
X-RAY DIFFRACTION
r_lrange_other
5.728
23.057
1296
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.602-1.644
0.246
37
0.195
691
X-RAY DIFFRACTION
61.8522
1.644-1.689
0.234
46
0.19
882
X-RAY DIFFRACTION
78.5775
1.689-1.737
0.185
44
0.176
1010
X-RAY DIFFRACTION
94.5291
1.737-1.791
0.225
65
0.17
1015
X-RAY DIFFRACTION
97.035
1.791-1.849
0.196
42
0.156
1001
X-RAY DIFFRACTION
98.7689
1.849-1.914
0.153
41
0.16
982
X-RAY DIFFRACTION
98.4601
1.914-1.986
0.177
38
0.154
937
X-RAY DIFFRACTION
98.3855
1.986-2.067
0.183
43
0.148
916
X-RAY DIFFRACTION
98.5611
2.067-2.159
0.149
35
0.146
867
X-RAY DIFFRACTION
98.4716
2.159-2.264
0.171
44
0.139
837
X-RAY DIFFRACTION
98.6562
2.264-2.386
0.197
31
0.14
805
X-RAY DIFFRACTION
98.9349
2.386-2.53
0.204
46
0.145
760
X-RAY DIFFRACTION
98.8957
2.53-2.704
0.156
45
0.143
699
X-RAY DIFFRACTION
98.6737
2.704-2.92
0.168
35
0.151
679
X-RAY DIFFRACTION
98.6188
2.92-3.197
0.248
31
0.159
613
X-RAY DIFFRACTION
98.4709
3.197-3.572
0.169
36
0.148
557
X-RAY DIFFRACTION
98.6689
3.572-4.12
0.152
32
0.15
492
X-RAY DIFFRACTION
97.5791
4.12-5.034
0.231
19
0.148
420
X-RAY DIFFRACTION
95.0216
5.034-7.069
0.155
23
0.189
314
X-RAY DIFFRACTION
90.3485
7.069-32
0.151
8
0.201
184
X-RAY DIFFRACTION
81.0127
+
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