Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.918 Å / Relative weight: 1
Reflection
Resolution: 1.55→50 Å / Num. obs: 35093 / % possible obs: 99.2 % / Redundancy: 6.8 % / Biso Wilson estimate: 23.9 Å2 / CC1/2: 0.997 / Rmerge(I) obs: 0.154 / Rrim(I) all: 0.167 / Net I/σ(I): 9.54
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique obs
CC1/2
Rrim(I) all
% possible all
1.55-1.64
1.801
0.97
5478
0.477
1.952
97.1
1.64-1.75
1.116
1.63
5274
0.696
1.209
99.5
1.75-1.89
0.707
2.66
4915
0.855
0.764
99.8
1.89-2.07
0.35
5.16
4571
0.958
0.379
99.4
2.07-2.32
0.219
8.64
4123
0.98
0.237
99.9
2.32-2.67
0.153
12.23
3662
0.989
0.166
99.5
2.67-3.27
0.087
21.02
3152
0.997
0.094
99.7
3.27-4.62
0.049
33.61
2463
0.998
0.053
99.3
4.62-50
0.041
37.59
1453
0.999
0.045
98.6
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0258
refinement
XSCALE
datascaling
XDS
20210323
datareduction
MOLREP
11.7.02
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.55→39.435 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.954 / SU B: 2.624 / SU ML: 0.084 / Cross valid method: THROUGHOUT / ESU R: 0.089 / ESU R Free: 0.091 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2157
1755
5.001 %
Rwork
0.1782
33338
-
all
0.18
-
-
obs
-
35093
99.158 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 19.829 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.568 Å2
-0 Å2
-0 Å2
2-
-
-0.44 Å2
0 Å2
3-
-
-
2.008 Å2
Refinement step
Cycle: LAST / Resolution: 1.55→39.435 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1998
0
56
206
2260
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.012
0.013
2235
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.018
1989
X-RAY DIFFRACTION
r_angle_refined_deg
1.701
1.695
3030
X-RAY DIFFRACTION
r_angle_other_deg
1.478
1.633
4647
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.56
5
273
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
29.697
21.81
116
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
12.244
15
376
X-RAY DIFFRACTION
r_dihedral_angle_other_3_deg
14.588
15
1
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.677
15
15
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
275
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2548
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
501
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
432
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.19
0.2
1845
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
1041
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.081
0.2
925
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.165
0.2
159
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.019
0.2
1
X-RAY DIFFRACTION
r_metal_ion_refined
0.055
0.2
4
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.121
0.2
12
X-RAY DIFFRACTION
r_nbd_other
0.188
0.2
50
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.175
0.2
10
X-RAY DIFFRACTION
r_mcbond_it
1.543
1.794
1059
X-RAY DIFFRACTION
r_mcbond_other
1.533
1.793
1058
X-RAY DIFFRACTION
r_mcangle_it
2.258
2.689
1337
X-RAY DIFFRACTION
r_mcangle_other
2.262
2.69
1338
X-RAY DIFFRACTION
r_scbond_it
2.534
2.206
1176
X-RAY DIFFRACTION
r_scbond_other
2.533
2.207
1177
X-RAY DIFFRACTION
r_scangle_it
3.914
3.164
1691
X-RAY DIFFRACTION
r_scangle_other
3.912
3.166
1692
X-RAY DIFFRACTION
r_lrange_it
5.018
21.791
2605
X-RAY DIFFRACTION
r_lrange_other
4.985
21.495
2566
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.55-1.586
0.366
123
0.379
2333
X-RAY DIFFRACTION
94.8263
1.586-1.629
0.353
122
0.353
2331
X-RAY DIFFRACTION
99.3922
1.629-1.677
0.332
122
0.313
2308
X-RAY DIFFRACTION
98.7002
1.677-1.728
0.29
119
0.269
2259
X-RAY DIFFRACTION
100
1.728-1.785
0.253
114
0.244
2175
X-RAY DIFFRACTION
99.9127
1.785-1.847
0.228
111
0.217
2112
X-RAY DIFFRACTION
99.8652
1.847-1.917
0.253
108
0.196
2049
X-RAY DIFFRACTION
99.7226
1.917-1.995
0.196
103
0.156
1956
X-RAY DIFFRACTION
99.2289
1.995-2.083
0.226
99
0.156
1884
X-RAY DIFFRACTION
99.5982
2.083-2.185
0.166
96
0.149
1825
X-RAY DIFFRACTION
99.948
2.185-2.302
0.227
91
0.145
1711
X-RAY DIFFRACTION
99.7233
2.302-2.442
0.214
86
0.133
1645
X-RAY DIFFRACTION
99.5972
2.442-2.609
0.171
80
0.14
1525
X-RAY DIFFRACTION
99.3808
2.609-2.818
0.2
77
0.143
1463
X-RAY DIFFRACTION
100
2.818-3.085
0.203
71
0.147
1332
X-RAY DIFFRACTION
99.6449
3.085-3.446
0.174
64
0.157
1226
X-RAY DIFFRACTION
99.3837
3.446-3.974
0.179
56
0.144
1066
X-RAY DIFFRACTION
98.7676
3.974-4.855
0.202
49
0.147
938
X-RAY DIFFRACTION
99.2958
4.855-6.815
0.196
40
0.194
744
X-RAY DIFFRACTION
99.115
6.815-39.435
0.235
24
0.237
453
X-RAY DIFFRACTION
98.7578
+
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