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→52.54 Å / Num. obs: 15685 / % possible obs: 94.4 % / Redundancy: 2.8 % / CC1/2: 0.995 / Rmerge(I) obs: 0.023 / Net I/σ(I): 26.9
Reflection shell
Resolution: 1.6→1.69 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.155 / Mean I/σ(I) obs: 5.5 / Num. unique obs: 1773 / CC1/2: 0.629 / % possible all: 75
-
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→29.725 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.953 / SU B: 1.557 / SU ML: 0.053 / Cross valid method: FREE R-VALUE / ESU R: 0.087 / ESU R Free: 0.083 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.179
772
4.969 %
Rwork
0.1548
14764
-
all
0.156
-
-
obs
-
15536
93.326 %
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: 20.415 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.111 Å2
-0 Å2
-0 Å2
2-
-
-0.384 Å2
0 Å2
3-
-
-
0.273 Å2
Refinement step
Cycle: LAST / Resolution: 1.602→29.725 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
910
0
35
179
1124
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
997
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
915
X-RAY DIFFRACTION
r_angle_refined_deg
1.166
1.645
1345
X-RAY DIFFRACTION
r_angle_other_deg
1.242
1.63
2125
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.783
5
115
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
31.297
22.037
54
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.066
15
175
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.377
15
6
X-RAY DIFFRACTION
r_chiral_restr
0.062
0.2
116
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1227
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
223
X-RAY DIFFRACTION
r_nbd_refined
0.194
0.2
206
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.164
0.2
797
X-RAY DIFFRACTION
r_nbtor_refined
0.17
0.2
480
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.076
0.2
353
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.122
0.2
134
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.114
0.2
8
X-RAY DIFFRACTION
r_nbd_other
0.123
0.2
49
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.139
0.2
28
X-RAY DIFFRACTION
r_mcbond_it
1.175
2.424
455
X-RAY DIFFRACTION
r_mcbond_other
1.174
2.424
456
X-RAY DIFFRACTION
r_mcangle_it
1.985
5.424
572
X-RAY DIFFRACTION
r_mcangle_other
1.983
5.425
573
X-RAY DIFFRACTION
r_scbond_it
1.884
2.796
542
X-RAY DIFFRACTION
r_scbond_other
1.883
2.803
543
X-RAY DIFFRACTION
r_scangle_it
3.169
6.063
773
X-RAY DIFFRACTION
r_scangle_other
3.167
6.073
774
X-RAY DIFFRACTION
r_lrange_it
5.779
24.093
1221
X-RAY DIFFRACTION
r_lrange_other
5.504
22.628
1164
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
1.602-1.643
0.264
39
0.228
762
0.229
1194
0.897
0.906
67.0854
0.193
1.643-1.688
0.259
49
0.233
917
0.234
1191
0.904
0.904
81.1083
0.189
1.688-1.737
0.202
62
0.191
930
0.192
1107
0.922
0.928
89.6116
0.154
1.737-1.79
0.173
62
0.182
1023
0.182
1131
0.951
0.949
95.9328
0.147
1.79-1.849
0.219
40
0.163
1027
0.165
1081
0.914
0.952
98.7049
0.133
1.849-1.913
0.239
63
0.172
953
0.176
1030
0.898
0.925
98.6408
0.145
1.913-1.985
0.238
29
0.161
980
0.163
1022
0.897
0.945
98.728
0.136
1.985-2.066
0.174
50
0.148
917
0.149
974
0.957
0.968
99.2813
0.126
2.066-2.157
0.176
47
0.14
886
0.142
943
0.956
0.973
98.9396
0.124
2.157-2.262
0.175
34
0.133
726
0.135
900
0.971
0.974
84.4444
0.114
2.262-2.384
0.147
48
0.135
796
0.136
855
0.973
0.974
98.7135
0.117
2.384-2.527
0.16
35
0.139
759
0.14
801
0.964
0.973
99.1261
0.122
2.527-2.7
0.145
37
0.129
739
0.13
786
0.973
0.976
98.7277
0.113
2.7-2.915
0.173
40
0.143
673
0.144
725
0.967
0.974
98.3448
0.128
2.915-3.19
0.156
39
0.147
612
0.148
660
0.971
0.973
98.6364
0.135
3.19-3.561
0.176
24
0.143
575
0.144
611
0.97
0.979
98.036
0.14
3.561-4.102
0.166
31
0.145
499
0.146
546
0.975
0.98
97.0696
0.148
4.102-5
0.186
16
0.151
435
0.152
463
0.969
0.979
97.4082
0.16
5-6.974
0.147
14
0.189
345
0.187
380
0.977
0.969
94.4737
0.193
6.974-29.725
0.188
13
0.186
210
0.186
244
0.96
0.969
91.3934
0.192
+
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