Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 1.8→79.18 Å / Num. obs: 12890 / % possible obs: 99.9 % / Redundancy: 6.1 % / CC1/2: 0.996 / Net I/σ(I): 10.5
Reflection shell
Resolution: 1.8→1.94 Å / Redundancy: 6.1 % / Mean I/σ(I) obs: 2.7 / Num. unique obs: 2595 / CC1/2: 0.781 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0257
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: not published Resolution: 1.8→39.59 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.921 / SU B: 4.395 / SU ML: 0.132 / Cross valid method: FREE R-VALUE / ESU R: 0.157 / ESU R Free: 0.152 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2549
627
4.882 %
Rwork
0.1987
-
-
all
0.201
-
-
obs
-
12844
99.86 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parameters
Biso mean: 29.2 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.497 Å2
0 Å2
0 Å2
2-
-
-0.578 Å2
0 Å2
3-
-
-
-0.919 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→39.59 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1062
0
37
196
1295
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
1134
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1040
X-RAY DIFFRACTION
r_angle_refined_deg
1.296
1.672
1541
X-RAY DIFFRACTION
r_angle_other_deg
1.185
1.603
2441
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.602
5
128
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
39.533
25.088
57
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.028
15
198
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.948
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.059
0.2
143
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1215
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
209
X-RAY DIFFRACTION
r_nbd_refined
0.195
0.2
254
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.174
0.2
999
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
540
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
430
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.187
0.2
133
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.168
0.2
6
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
31
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.174
0.2
25
X-RAY DIFFRACTION
r_mcbond_it
2.826
3.568
509
X-RAY DIFFRACTION
r_mcbond_other
2.789
3.55
508
X-RAY DIFFRACTION
r_mcangle_it
4.194
7.983
635
X-RAY DIFFRACTION
r_mcangle_other
4.206
8.009
636
X-RAY DIFFRACTION
r_scbond_it
3.88
4.16
625
X-RAY DIFFRACTION
r_scbond_other
3.877
4.158
626
X-RAY DIFFRACTION
r_scangle_it
6.207
8.93
905
X-RAY DIFFRACTION
r_scangle_other
6.204
8.927
906
X-RAY DIFFRACTION
r_lrange_it
8.454
33.5
1418
X-RAY DIFFRACTION
r_lrange_other
8.454
33.499
1418
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
1.8-1.847
0.364
56
0.225
881
0.233
938
0.82
0.909
99.8934
0.216
1.847-1.897
0.329
31
0.321
856
0.321
888
0.717
0.7
99.8874
0.303
1.897-1.952
0.393
51
0.333
840
0.337
892
0.561
0.593
99.8879
0.319
1.952-2.012
0.26
36
0.275
831
0.275
867
0.748
0.771
100
0.257
2.012-2.078
0.28
35
0.239
771
0.241
808
0.877
0.899
99.7525
0.221
2.078-2.151
0.255
36
0.217
802
0.219
839
0.901
0.909
99.8808
0.207
2.151-2.232
0.284
41
0.216
723
0.22
764
0.887
0.907
100
0.209
2.232-2.322
0.292
28
0.227
716
0.23
745
0.894
0.904
99.8658
0.22
2.322-2.425
0.312
35
0.213
709
0.218
744
0.844
0.909
100
0.21
2.425-2.543
0.323
45
0.22
632
0.227
679
0.876
0.899
99.7055
0.214
2.543-2.68
0.36
29
0.207
625
0.212
656
0.848
0.916
99.6951
0.208
2.68-2.842
0.222
35
0.197
596
0.199
631
0.92
0.934
100
0.203
2.842-3.037
0.238
25
0.188
574
0.19
600
0.921
0.939
99.8333
0.195
3.037-3.279
0.268
27
0.182
535
0.186
562
0.93
0.943
100
0.194
3.279-3.589
0.272
31
0.163
481
0.169
512
0.917
0.955
100
0.18
3.589-4.009
0.158
25
0.169
440
0.169
469
0.957
0.961
99.1471
0.2
4.009-4.621
0.189
21
0.147
400
0.149
421
0.97
0.97
100
0.175
4.621-5.64
0.194
17
0.163
354
0.164
371
0.937
0.966
100
0.204
5.64-7.897
0.228
13
0.177
276
0.18
289
0.953
0.959
100
0.214
7.897-39.59
0.199
10
0.184
175
0.185
187
0.93
0.97
98.9305
0.243
+
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