Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.62→37.92 Å / Num. obs: 15543 / % possible obs: 91.7 % / Redundancy: 2.7 % / Rmerge(I) obs: 0.041 / Net I/σ(I): 17.5
Reflection shell
Resolution: 1.62→1.71 Å / Redundancy: 1.5 % / Rmerge(I) obs: 0.331 / Mean I/σ(I) obs: 2.7 / Num. unique obs: 1831 / % possible all: 76.2
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0257
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house structure Resolution: 1.624→37.919 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.918 / SU B: 2.393 / SU ML: 0.08 / Cross valid method: FREE R-VALUE / ESU R: 0.117 / ESU R Free: 0.115 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2246
750
4.845 %
Rwork
0.1826
14731
-
all
0.185
-
-
obs
-
15481
90.872 %
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: 18.456 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.356 Å2
0 Å2
0 Å2
2-
-
0.308 Å2
-0 Å2
3-
-
-
-0.664 Å2
Refinement step
Cycle: LAST / Resolution: 1.624→37.919 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1061
0
34
224
1319
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.013
1138
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1041
X-RAY DIFFRACTION
r_angle_refined_deg
1.213
1.66
1552
X-RAY DIFFRACTION
r_angle_other_deg
1.212
1.618
2446
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.07
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.962
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.461
15
199
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.433
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
145
X-RAY DIFFRACTION
r_gen_planes_refined
0.005
0.02
1221
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
212
X-RAY DIFFRACTION
r_nbd_refined
0.197
0.2
229
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
957
X-RAY DIFFRACTION
r_nbtor_refined
0.171
0.2
542
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.077
0.2
397
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
139
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.022
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.105
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.196
0.2
40
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.156
0.2
28
X-RAY DIFFRACTION
r_mcbond_it
1.444
2.274
512
X-RAY DIFFRACTION
r_mcbond_other
1.431
2.26
511
X-RAY DIFFRACTION
r_mcangle_it
2.439
5.085
640
X-RAY DIFFRACTION
r_mcangle_other
2.437
5.109
641
X-RAY DIFFRACTION
r_scbond_it
1.806
2.497
626
X-RAY DIFFRACTION
r_scbond_other
1.805
2.497
627
X-RAY DIFFRACTION
r_scangle_it
2.973
5.446
912
X-RAY DIFFRACTION
r_scangle_other
2.971
5.446
913
X-RAY DIFFRACTION
r_lrange_it
5.433
21.224
1415
X-RAY DIFFRACTION
r_lrange_other
5.431
21.216
1416
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
1.624-1.666
0.242
38
0.283
803
0.281
1231
0.891
0.83
68.3184
0.261
1.666-1.711
0.255
53
0.27
931
0.269
1202
0.884
0.834
81.8636
0.253
1.711-1.761
0.282
63
0.24
1003
0.242
1189
0.804
0.848
89.6552
0.22
1.761-1.815
0.228
51
0.236
1019
0.235
1118
0.884
0.872
95.7066
0.212
1.815-1.874
0.229
48
0.214
1036
0.214
1104
0.909
0.9
98.1884
0.184
1.874-1.94
0.295
57
0.193
989
0.199
1072
0.884
0.911
97.5746
0.165
1.94-2.013
0.26
42
0.189
976
0.191
1030
0.915
0.926
98.835
0.157
2.013-2.095
0.146
34
0.181
656
0.179
1028
0.964
0.943
67.1206
0.144
2.095-2.188
0.195
46
0.16
892
0.162
952
0.936
0.956
98.5294
0.128
2.188-2.294
0.177
37
0.175
866
0.175
915
0.955
0.949
98.6885
0.137
2.294-2.418
0.22
40
0.172
821
0.175
874
0.945
0.945
98.5126
0.132
2.418-2.564
0.217
40
0.174
789
0.176
838
0.935
0.948
98.926
0.135
2.564-2.74
0.197
35
0.163
728
0.165
776
0.955
0.955
98.3247
0.132
2.74-2.958
0.178
41
0.172
693
0.172
746
0.937
0.953
98.3914
0.141
2.958-3.239
0.221
36
0.175
621
0.178
678
0.95
0.954
96.9027
0.15
3.239-3.617
0.167
24
0.156
533
0.156
624
0.956
0.967
89.2628
0.141
3.617-4.171
0.195
20
0.141
405
0.143
551
0.954
0.975
77.1325
0.137
4.171-5.093
0.302
20
0.157
436
0.163
484
0.937
0.971
94.2149
0.149
5.093-7.138
0.281
17
0.225
335
0.228
382
0.923
0.947
92.1466
0.205
7.138-37.919
0.47
8
0.183
199
0.191
242
0.92
0.958
85.5372
0.187
+
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