Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.67→60.87 Å / Num. obs: 15470 / % possible obs: 99 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.034 / Net I/σ(I): 29.1
Reflection shell
Resolution: 1.67→1.8 Å / Redundancy: 3.7 % / Rmerge(I) obs: 0.243 / Mean I/σ(I) obs: 5.5 / Num. unique obs: 3047 / % possible all: 96.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
XDS
datareduction
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house Resolution: 1.67→28.609 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.941 / SU B: 3.495 / SU ML: 0.064 / Cross valid method: FREE R-VALUE / ESU R: 0.105 / ESU R Free: 0.106 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2101
775
5.047 %
Rwork
0.1667
14582
-
all
0.169
-
-
obs
-
15357
98.695 %
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: 24.382 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.289 Å2
-0 Å2
-0 Å2
2-
-
-0.172 Å2
0 Å2
3-
-
-
0.461 Å2
Refinement step
Cycle: LAST / Resolution: 1.67→28.609 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1052
0
37
193
1282
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
1123
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1071
X-RAY DIFFRACTION
r_angle_refined_deg
1.323
1.671
1526
X-RAY DIFFRACTION
r_angle_other_deg
1.292
1.603
2475
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.811
5
127
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.225
25
56
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.291
15
196
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
21.08
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.066
0.2
143
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1244
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
252
X-RAY DIFFRACTION
r_nbd_refined
0.204
0.2
251
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.177
0.2
986
X-RAY DIFFRACTION
r_nbtor_refined
0.178
0.2
557
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
461
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
95
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.181
0.2
15
X-RAY DIFFRACTION
r_nbd_other
0.183
0.2
58
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.178
0.2
24
X-RAY DIFFRACTION
r_mcbond_it
1.431
2.497
505
X-RAY DIFFRACTION
r_mcbond_other
1.432
2.492
504
X-RAY DIFFRACTION
r_mcangle_it
2.226
5.601
630
X-RAY DIFFRACTION
r_mcangle_other
2.224
5.61
631
X-RAY DIFFRACTION
r_scbond_it
2.235
2.869
618
X-RAY DIFFRACTION
r_scbond_other
2.233
2.871
619
X-RAY DIFFRACTION
r_scangle_it
3.65
6.204
895
X-RAY DIFFRACTION
r_scangle_other
3.648
6.207
896
X-RAY DIFFRACTION
r_lrange_it
5.754
24.636
1369
X-RAY DIFFRACTION
r_lrange_other
5.752
24.649
1370
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
1.67-1.713
0.233
54
0.208
996
0.209
1122
0.92
0.923
93.5829
0.176
1.713-1.76
0.245
57
0.208
1018
0.21
1100
0.906
0.923
97.7273
0.178
1.76-1.811
0.193
59
0.183
998
0.183
1079
0.941
0.937
97.9611
0.154
1.811-1.866
0.209
48
0.173
985
0.175
1041
0.928
0.943
99.2315
0.143
1.866-1.927
0.292
48
0.169
927
0.174
987
0.9
0.951
98.7842
0.139
1.927-1.995
0.197
40
0.157
929
0.159
979
0.945
0.959
98.9785
0.131
1.995-2.07
0.232
38
0.149
903
0.153
948
0.949
0.965
99.2616
0.125
2.07-2.154
0.175
43
0.139
862
0.141
909
0.962
0.97
99.56
0.114
2.154-2.249
0.163
39
0.135
840
0.136
884
0.968
0.973
99.4344
0.112
2.249-2.358
0.171
44
0.144
787
0.145
834
0.963
0.969
99.6403
0.124
2.358-2.484
0.219
32
0.163
760
0.165
796
0.953
0.96
99.4975
0.138
2.484-2.634
0.17
43
0.169
715
0.169
761
0.953
0.959
99.6058
0.146
2.634-2.814
0.232
56
0.171
660
0.175
718
0.935
0.959
99.7215
0.15
2.814-3.037
0.253
26
0.177
638
0.18
666
0.918
0.954
99.6997
0.159
3.037-3.323
0.259
36
0.183
597
0.187
634
0.928
0.95
99.8423
0.169
3.323-3.709
0.189
30
0.168
540
0.169
571
0.965
0.962
99.8249
0.167
3.709-4.271
0.225
20
0.149
485
0.152
507
0.964
0.971
99.6055
0.151
4.271-5.202
0.256
31
0.154
406
0.162
437
0.957
0.97
100
0.161
5.202-7.238
0.107
19
0.229
334
0.221
361
0.976
0.949
97.7839
0.219
7.238-28.609
0.176
12
0.185
202
0.184
222
0.971
0.962
96.3964
0.202
Refinement TLS params.
Method: refined / Origin x: 4.5051 Å / Origin y: 5.9467 Å / Origin z: 19.1579 Å
11
12
13
21
22
23
31
32
33
T
0.0099 Å2
-0.0025 Å2
-0.005 Å2
-
0.0433 Å2
-0.022 Å2
-
-
0.0239 Å2
L
0.5225 °2
-0.1207 °2
-0.1722 °2
-
0.4138 °2
0.3625 °2
-
-
0.3343 °2
S
0.0065 Å °
0.038 Å °
-0.0874 Å °
-0.0289 Å °
-0.0446 Å °
0.0356 Å °
-0.0315 Å °
-0.0278 Å °
0.0382 Å °
Refinement TLS group
Selection: ALL
+
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