Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 1.51→33.64 Å / Num. obs: 23991 / % possible obs: 96.3 % / Redundancy: 5.7 % / CC1/2: 0.999 / Rmerge(I) obs: 0.036 / Net I/σ(I): 23.1
Reflection shell
Resolution: 1.51→1.55 Å / Redundancy: 3.4 % / Rmerge(I) obs: 0.432 / Mean I/σ(I) obs: 2.5 / Num. unique obs: 1319 / CC1/2: 0.999 / % possible all: 73.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house structure Resolution: 1.51→33.64 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.949 / SU B: 1.474 / SU ML: 0.054 / Cross valid method: FREE R-VALUE / ESU R: 0.075 / ESU R Free: 0.079 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2292
1226
5.118 %
Rwork
0.1953
22728
-
all
0.197
-
-
obs
-
23954
96.043 %
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: 25.06 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.04 Å2
0 Å2
-0 Å2
2-
-
-1.559 Å2
0 Å2
3-
-
-
0.519 Å2
Refinement step
Cycle: LAST / Resolution: 1.51→33.64 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
905
0
32
169
1106
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.003
0.013
972
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
905
X-RAY DIFFRACTION
r_angle_refined_deg
1.157
1.645
1308
X-RAY DIFFRACTION
r_angle_other_deg
1.234
1.63
2105
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.858
5
114
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.146
22.449
49
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.089
15
177
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.976
15
5
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
115
X-RAY DIFFRACTION
r_gen_planes_refined
0.004
0.02
1067
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
212
X-RAY DIFFRACTION
r_nbd_refined
0.191
0.2
211
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.172
0.2
771
X-RAY DIFFRACTION
r_nbtor_refined
0.17
0.2
467
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
352
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.28
0.2
122
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.088
0.2
3
X-RAY DIFFRACTION
r_nbd_other
0.144
0.2
32
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.11
0.2
16
X-RAY DIFFRACTION
r_mcbond_it
1.63
3.122
447
X-RAY DIFFRACTION
r_mcbond_other
1.602
3.107
446
X-RAY DIFFRACTION
r_mcangle_it
2.668
6.981
558
X-RAY DIFFRACTION
r_mcangle_other
2.67
7.005
559
X-RAY DIFFRACTION
r_scbond_it
2.066
3.452
524
X-RAY DIFFRACTION
r_scbond_other
2.065
3.45
525
X-RAY DIFFRACTION
r_scangle_it
3.433
7.548
748
X-RAY DIFFRACTION
r_scangle_other
3.431
7.546
749
X-RAY DIFFRACTION
r_lrange_it
5.438
29.38
1208
X-RAY DIFFRACTION
r_lrange_other
5.436
29.378
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
1.51-1.549
0.324
70
0.274
1243
0.276
1817
0.75
0.8
72.262
0.249
1.549-1.592
0.266
60
0.265
1396
0.265
1778
0.861
0.853
81.8898
0.244
1.592-1.638
0.258
84
0.251
1497
0.252
1691
0.866
0.871
93.495
0.224
1.638-1.688
0.243
99
0.223
1563
0.224
1679
0.895
0.919
98.9875
0.201
1.688-1.743
0.256
78
0.225
1539
0.226
1620
0.907
0.917
99.8148
0.198
1.743-1.804
0.221
80
0.207
1488
0.208
1570
0.929
0.935
99.8726
0.181
1.804-1.872
0.228
83
0.208
1438
0.209
1523
0.935
0.934
99.8687
0.18
1.872-1.948
0.241
80
0.206
1379
0.208
1460
0.93
0.94
99.9315
0.186
1.948-2.034
0.276
75
0.21
1313
0.213
1391
0.915
0.935
99.7843
0.187
2.034-2.133
0.199
70
0.185
1277
0.186
1350
0.947
0.95
99.7778
0.169
2.133-2.248
0.227
68
0.182
1228
0.184
1296
0.933
0.953
100
0.174
2.248-2.384
0.24
51
0.182
1150
0.185
1204
0.935
0.951
99.7508
0.173
2.384-2.548
0.23
58
0.194
1089
0.196
1148
0.939
0.944
99.9129
0.186
2.548-2.75
0.218
54
0.189
1027
0.191
1082
0.931
0.942
99.9076
0.188
2.75-3.011
0.24
48
0.189
950
0.192
1000
0.911
0.943
99.8
0.197
3.011-3.363
0.218
47
0.194
864
0.195
915
0.942
0.952
99.5628
0.206
3.363-3.877
0.18
38
0.179
771
0.179
809
0.966
0.964
100
0.202
3.877-4.732
0.208
28
0.169
662
0.17
692
0.969
0.969
99.711
0.201
4.732-6.627
0.222
32
0.209
530
0.21
564
0.951
0.955
99.6454
0.247
6.627-33.64
0.297
23
0.199
324
0.205
350
0.944
0.953
99.1429
0.237
+
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