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→52.42 Å / Num. obs: 15172 / % possible obs: 92.6 % / Redundancy: 3.5 % / CC1/2: 0.998 / Rmerge(I) obs: 0.016 / Net I/σ(I): 47.9
Reflection shell
Resolution: 1.6→1.7 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.066 / Mean I/σ(I) obs: 15 / Num. unique obs: 1762 / CC1/2: 0.957 / % possible all: 69.4
-
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→35.927 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.957 / SU B: 2.564 / SU ML: 0.046 / Cross valid method: FREE R-VALUE / ESU R: 0.089 / ESU R Free: 0.084 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1707
728
4.814 %
Rwork
0.1459
14393
-
all
0.147
-
-
obs
-
15121
91.781 %
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: 16.573 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.01 Å2
-0 Å2
-0 Å2
2-
-
-0.264 Å2
0 Å2
3-
-
-
0.254 Å2
Refinement step
Cycle: LAST / Resolution: 1.603→35.927 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
931
0
54
217
1202
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.005
0.013
1054
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
1006
X-RAY DIFFRACTION
r_angle_refined_deg
1.288
1.664
1410
X-RAY DIFFRACTION
r_angle_other_deg
1.324
1.619
2332
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.635
5
122
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.899
21.754
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
10.663
15
186
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
22.154
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.068
0.2
120
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1158
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
238
X-RAY DIFFRACTION
r_nbd_refined
0.205
0.2
239
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.166
0.2
865
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
505
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
374
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.098
0.2
135
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.125
0.2
14
X-RAY DIFFRACTION
r_nbd_other
0.139
0.2
56
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.103
0.2
29
X-RAY DIFFRACTION
r_mcbond_it
0.901
1.571
476
X-RAY DIFFRACTION
r_mcbond_other
0.849
1.564
475
X-RAY DIFFRACTION
r_mcangle_it
1.554
3.51
602
X-RAY DIFFRACTION
r_mcangle_other
1.56
3.52
603
X-RAY DIFFRACTION
r_scbond_it
1.288
1.911
578
X-RAY DIFFRACTION
r_scbond_other
1.287
1.913
579
X-RAY DIFFRACTION
r_scangle_it
2.153
4.06
808
X-RAY DIFFRACTION
r_scangle_other
2.152
4.063
809
X-RAY DIFFRACTION
r_lrange_it
5.78
17.212
1315
X-RAY DIFFRACTION
r_lrange_other
5.778
17.225
1316
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.603-1.644
0.248
39
0.19
661
X-RAY DIFFRACTION
59.5745
1.644-1.689
0.257
41
0.174
825
X-RAY DIFFRACTION
72.8956
1.689-1.738
0.174
42
0.151
940
X-RAY DIFFRACTION
88.9493
1.738-1.791
0.165
64
0.149
978
X-RAY DIFFRACTION
93.0357
1.791-1.85
0.158
40
0.14
966
X-RAY DIFFRACTION
95.175
1.85-1.915
0.132
35
0.145
953
X-RAY DIFFRACTION
95.6438
1.915-1.987
0.19
38
0.141
928
X-RAY DIFFRACTION
96.2151
1.987-2.068
0.146
41
0.139
895
X-RAY DIFFRACTION
96.2963
2.068-2.16
0.127
35
0.122
851
X-RAY DIFFRACTION
96.7249
2.16-2.265
0.21
45
0.129
829
X-RAY DIFFRACTION
97.4359
2.265-2.387
0.148
28
0.136
792
X-RAY DIFFRACTION
96.9267
2.387-2.531
0.187
43
0.133
745
X-RAY DIFFRACTION
97.6456
2.531-2.705
0.149
47
0.134
703
X-RAY DIFFRACTION
98.4252
2.705-2.921
0.178
33
0.151
681
X-RAY DIFFRACTION
98.3471
2.921-3.198
0.197
33
0.153
617
X-RAY DIFFRACTION
99.2366
3.198-3.573
0.174
37
0.137
562
X-RAY DIFFRACTION
99.3366
3.573-4.121
0.127
31
0.141
497
X-RAY DIFFRACTION
98.5075
4.121-5.035
0.188
22
0.145
431
X-RAY DIFFRACTION
97.8402
5.035-7.071
0.198
24
0.197
338
X-RAY DIFFRACTION
97.5741
7.071-35.927
0.162
10
0.22
201
X-RAY DIFFRACTION
87.9167
Refinement TLS params.
Method: refined / Origin x: 32.6522 Å / Origin y: 9.918 Å / Origin z: 0.4991 Å
11
12
13
21
22
23
31
32
33
T
0.0013 Å2
0.0001 Å2
0.0026 Å2
-
0.004 Å2
0.0024 Å2
-
-
0.012 Å2
L
0.8646 °2
0.0657 °2
0.1252 °2
-
0.3895 °2
0.0127 °2
-
-
0.0292 °2
S
0.0234 Å °
0.0114 Å °
0.0087 Å °
0.0056 Å °
-0.0127 Å °
-0.0027 Å °
0.0016 Å °
-0.0018 Å °
-0.0107 Å °
Refinement TLS group
Selection: ALL
+
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