Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54178 Å / Relative weight: 1
Reflection
Resolution: 1.7→36.97 Å / Num. obs: 51029 / % possible obs: 93.9 % / Redundancy: 3.92 % / Rmerge(I) obs: 0.043 / Net I/σ(I): 23.2
Reflection shell
Resolution: 1.7→1.76 Å / Redundancy: 2.15 % / Rmerge(I) obs: 0.119 / Mean I/σ(I) obs: 5.6 / Num. unique obs: 13015 / % possible all: 61.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
d*TREK
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house model Resolution: 1.7→34.999 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.915 / SU B: 3.54 / SU ML: 0.066 / Cross valid method: FREE R-VALUE / ESU R: 0.128 / ESU R Free: 0.12 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2101
642
4.964 %
Rwork
0.1699
12291
-
all
0.172
-
-
obs
-
12933
93.305 %
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: 24.632 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.284 Å2
0 Å2
-0 Å2
2-
-
0.389 Å2
-0 Å2
3-
-
-
-0.104 Å2
Refinement step
Cycle: LAST / Resolution: 1.7→34.999 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1036
0
41
186
1263
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.006
0.013
1140
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.017
1087
X-RAY DIFFRACTION
r_angle_refined_deg
1.392
1.69
1557
X-RAY DIFFRACTION
r_angle_other_deg
1.258
1.621
2514
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.084
5
131
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.376
25.172
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.506
15
198
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
16.107
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.065
0.2
142
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
1314
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
259
X-RAY DIFFRACTION
r_nbd_refined
0.199
0.2
246
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.177
0.2
947
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
529
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.082
0.2
454
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.137
0.2
113
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.271
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.188
0.2
76
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.133
0.2
23
X-RAY DIFFRACTION
r_mcbond_it
1.026
2.619
509
X-RAY DIFFRACTION
r_mcbond_other
1.024
2.616
508
X-RAY DIFFRACTION
r_mcangle_it
1.6
5.892
639
X-RAY DIFFRACTION
r_mcangle_other
1.6
5.897
640
X-RAY DIFFRACTION
r_scbond_it
1.629
2.915
631
X-RAY DIFFRACTION
r_scbond_other
1.628
2.921
632
X-RAY DIFFRACTION
r_scangle_it
2.631
6.361
916
X-RAY DIFFRACTION
r_scangle_other
2.629
6.37
917
X-RAY DIFFRACTION
r_lrange_it
5.342
25.085
1425
X-RAY DIFFRACTION
r_lrange_other
5.341
25.114
1426
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.7-1.744
0.226
30
0.193
535
X-RAY DIFFRACTION
57.8893
1.744-1.792
0.207
43
0.174
736
X-RAY DIFFRACTION
77.7445
1.792-1.844
0.192
42
0.161
832
X-RAY DIFFRACTION
93.4759
1.844-1.9
0.235
39
0.167
860
X-RAY DIFFRACTION
97.2944
1.9-1.962
0.224
39
0.169
841
X-RAY DIFFRACTION
97.2376
1.962-2.031
0.164
43
0.151
809
X-RAY DIFFRACTION
97.7064
2.031-2.107
0.17
34
0.148
807
X-RAY DIFFRACTION
99.5266
2.107-2.193
0.171
56
0.145
759
X-RAY DIFFRACTION
99.2692
2.193-2.29
0.225
38
0.153
725
X-RAY DIFFRACTION
99.349
2.29-2.402
0.183
31
0.165
705
X-RAY DIFFRACTION
98.9247
2.402-2.531
0.217
34
0.165
682
X-RAY DIFFRACTION
99.3065
2.531-2.684
0.24
38
0.171
633
X-RAY DIFFRACTION
98.8218
2.684-2.868
0.217
36
0.177
604
X-RAY DIFFRACTION
98.3103
2.868-3.096
0.294
32
0.171
557
X-RAY DIFFRACTION
98.495
3.096-3.389
0.217
23
0.166
524
X-RAY DIFFRACTION
98.5586
3.389-3.785
0.186
22
0.171
459
X-RAY DIFFRACTION
96.3928
3.785-4.363
0.176
20
0.161
419
X-RAY DIFFRACTION
96.4835
4.363-5.325
0.248
19
0.192
366
X-RAY DIFFRACTION
96.7337
5.325-7.454
0.216
15
0.216
289
X-RAY DIFFRACTION
97.1246
7.454-34.999
0.305
8
0.272
149
X-RAY DIFFRACTION
78.5
Refinement TLS params.
Method: refined / Origin x: 14.4552 Å / Origin y: -6.5275 Å / Origin z: -11.8629 Å
11
12
13
21
22
23
31
32
33
T
0.0139 Å2
0.0018 Å2
0.01 Å2
-
0.0047 Å2
0.0012 Å2
-
-
0.0148 Å2
L
0.7156 °2
-0.0517 °2
0.3242 °2
-
0.4822 °2
-0.0719 °2
-
-
1.1589 °2
S
0.0142 Å °
0.0508 Å °
0.0062 Å °
-0.015 Å °
-0.0081 Å °
-0.0381 Å °
-0.0048 Å °
0.0541 Å °
-0.0062 Å °
Refinement TLS group
Selection: ALL
+
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