Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.75→44.811 Å / Num. obs: 24732 / % possible obs: 98.5 % / Redundancy: 3.9 % / CC1/2: 0.999 / Rrim(I) all: 0.048 / Net I/σ(I): 19.02
Reflection shell
Resolution: 1.75→1.79 Å / Mean I/σ(I) obs: 3.1 / Num. unique obs: 1678 / CC1/2: 0.893 / Rrim(I) all: 0.514
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house model Resolution: 1.75→44.811 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.962 / SU B: 4.409 / SU ML: 0.071 / Cross valid method: THROUGHOUT / ESU R: 0.106 / ESU R Free: 0.1 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.1892
995
4.036 %
Rwork
0.162
23658
-
all
0.163
-
-
obs
-
24653
98.944 %
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: 29.796 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.399 Å2
-0 Å2
-0 Å2
2-
-
-0.852 Å2
0 Å2
3-
-
-
0.454 Å2
Refinement step
Cycle: LAST / Resolution: 1.75→44.811 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1835
0
39
177
2051
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
1943
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.015
1805
X-RAY DIFFRACTION
r_angle_refined_deg
1.581
1.664
2641
X-RAY DIFFRACTION
r_angle_other_deg
1.446
1.611
4163
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.246
5
237
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.496
22.128
94
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.938
15
325
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.828
15
11
X-RAY DIFFRACTION
r_chiral_restr
0.077
0.2
253
X-RAY DIFFRACTION
r_chiral_restr_other
1.222
0.2
7
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2184
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
457
X-RAY DIFFRACTION
r_nbd_refined
0.181
0.2
319
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.187
0.2
1715
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
938
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.078
0.2
872
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.135
0.2
128
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.205
0.2
6
X-RAY DIFFRACTION
r_nbd_other
0.202
0.2
37
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.186
0.2
10
X-RAY DIFFRACTION
r_mcbond_it
1.198
2.071
936
X-RAY DIFFRACTION
r_mcbond_other
1.18
2.068
935
X-RAY DIFFRACTION
r_mcangle_it
1.783
3.096
1171
X-RAY DIFFRACTION
r_mcangle_other
1.782
3.098
1172
X-RAY DIFFRACTION
r_scbond_it
2.123
2.42
1007
X-RAY DIFFRACTION
r_scbond_other
2.122
2.421
1008
X-RAY DIFFRACTION
r_scangle_it
3.327
3.506
1468
X-RAY DIFFRACTION
r_scangle_other
3.328
3.508
1469
X-RAY DIFFRACTION
r_lrange_it
5.56
25.337
2182
X-RAY DIFFRACTION
r_lrange_other
5.479
24.834
2155
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
1.75-1.795
0.248
71
0.222
1716
0.223
1805
0.886
0.899
99.0028
0.199
1.795-1.845
0.227
70
0.203
1677
0.204
1758
0.924
0.927
99.3743
0.178
1.845-1.898
0.197
68
0.176
1612
0.177
1709
0.945
0.943
98.3031
0.149
1.898-1.956
0.202
66
0.184
1586
0.185
1676
0.94
0.943
98.568
0.156
1.956-2.02
0.206
65
0.17
1523
0.172
1608
0.944
0.953
98.7562
0.143
2.02-2.091
0.221
64
0.151
1489
0.153
1568
0.951
0.964
99.0434
0.133
2.091-2.17
0.183
60
0.149
1448
0.151
1521
0.956
0.966
99.1453
0.131
2.17-2.258
0.187
60
0.157
1408
0.158
1479
0.954
0.959
99.2563
0.137
2.258-2.358
0.19
56
0.152
1331
0.154
1403
0.96
0.961
98.8596
0.134
2.358-2.473
0.185
54
0.151
1280
0.152
1348
0.956
0.965
98.9614
0.138
2.473-2.606
0.155
51
0.155
1218
0.155
1282
0.966
0.961
98.986
0.145
2.606-2.764
0.249
50
0.17
1167
0.173
1222
0.935
0.951
99.5908
0.162
2.764-2.954
0.234
45
0.161
1098
0.164
1147
0.941
0.959
99.6513
0.159
2.954-3.189
0.171
42
0.158
1019
0.158
1074
0.962
0.961
98.7896
0.161
3.189-3.492
0.205
41
0.15
959
0.152
1011
0.956
0.967
98.912
0.161
3.492-3.901
0.157
36
0.146
843
0.146
900
0.968
0.971
97.6667
0.16
3.901-4.499
0.149
31
0.139
764
0.14
806
0.977
0.976
98.6352
0.163
4.499-5.497
0.192
29
0.154
668
0.156
702
0.971
0.974
99.2878
0.189
5.497-7.715
0.205
22
0.225
525
0.224
553
0.971
0.95
98.915
0.263
7.715-44.811
0.145
14
0.195
327
0.193
344
0.973
0.959
99.1279
0.228
Refinement TLS params.
Method: refined / Origin x: -16.6391 Å / Origin y: 9.4969 Å / Origin z: -13.2256 Å
11
12
13
21
22
23
31
32
33
T
0.0396 Å2
-0.0038 Å2
0.02 Å2
-
0.0115 Å2
-0.0141 Å2
-
-
0.0544 Å2
L
1.6588 °2
-0.4776 °2
0.2808 °2
-
1.4663 °2
0.0685 °2
-
-
0.8445 °2
S
0.0505 Å °
0.0728 Å °
-0.0076 Å °
-0.0941 Å °
-0.0136 Å °
-0.0478 Å °
0.0349 Å °
0.0763 Å °
-0.0369 Å °
Refinement TLS group
Selection: ALL
+
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