Resolution: 1.5→1.59 Å / Redundancy: 12.9 % / Mean I/σ(I) obs: 1.11 / Num. unique obs: 6330 / CC1/2: 0.508 / Rrim(I) all: 2.58 / % possible all: 99.3
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0431
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.501→45.948 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.963 / SU B: 1.559 / SU ML: 0.054 / Cross valid method: THROUGHOUT / ESU R: 0.062 / ESU R Free: 0.067 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.195
2091
5.002 %
RANDOM
Rwork
0.1621
39715
-
-
all
0.164
-
-
-
obs
-
41806
99.926 %
-
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: 18.124 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.77 Å2
-0 Å2
-0 Å2
2-
-
0.77 Å2
-0 Å2
3-
-
-
-1.539 Å2
Refinement step
Cycle: LAST / Resolution: 1.501→45.948 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1695
0
15
237
1947
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.011
0.012
1816
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
1690
X-RAY DIFFRACTION
r_angle_refined_deg
1.798
1.778
2495
X-RAY DIFFRACTION
r_angle_other_deg
0.632
1.72
3916
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.967
5
251
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
9.84
5
3
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11
10
295
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
15.892
10
75
X-RAY DIFFRACTION
r_chiral_restr
0.093
0.2
292
X-RAY DIFFRACTION
r_gen_planes_refined
0.01
0.02
2173
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
413
X-RAY DIFFRACTION
r_nbd_refined
0.282
0.2
390
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.19
0.2
1657
X-RAY DIFFRACTION
r_nbtor_refined
0.173
0.2
938
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.083
0.2
967
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.172
0.2
149
X-RAY DIFFRACTION
r_metal_ion_refined
0.326
0.2
2
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.271
0.2
14
X-RAY DIFFRACTION
r_nbd_other
0.189
0.2
43
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.213
0.2
30
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
0.101
0.2
1
X-RAY DIFFRACTION
r_mcbond_it
1.815
1.832
929
X-RAY DIFFRACTION
r_mcbond_other
1.815
1.832
929
X-RAY DIFFRACTION
r_mcangle_it
2.556
3.288
1166
X-RAY DIFFRACTION
r_mcangle_other
2.555
3.293
1167
X-RAY DIFFRACTION
r_scbond_it
3.018
2.07
887
X-RAY DIFFRACTION
r_scbond_other
2.995
2.066
884
X-RAY DIFFRACTION
r_scangle_it
4.495
3.685
1316
X-RAY DIFFRACTION
r_scangle_other
4.493
3.684
1317
X-RAY DIFFRACTION
r_lrange_it
6.022
21.682
2176
X-RAY DIFFRACTION
r_lrange_other
6.022
21.681
2177
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
1.501-1.54
0.329
150
0.319
2853
0.319
3029
0.905
0.906
99.1416
0.303
1.54-1.582
0.282
148
0.283
2805
0.283
2953
0.925
0.927
100
0.262
1.582-1.628
0.256
146
0.249
2764
0.25
2910
0.947
0.945
100
0.22
1.628-1.678
0.28
138
0.237
2639
0.239
2777
0.939
0.954
100
0.207
1.678-1.733
0.247
137
0.217
2596
0.218
2733
0.952
0.963
100
0.185
1.733-1.794
0.191
131
0.195
2496
0.195
2627
0.972
0.972
100
0.162
1.794-1.861
0.229
128
0.174
2427
0.177
2555
0.965
0.978
100
0.14
1.861-1.937
0.204
123
0.162
2326
0.164
2449
0.974
0.982
100
0.132
1.937-2.023
0.224
119
0.16
2260
0.163
2379
0.968
0.983
100
0.129
2.023-2.122
0.204
112
0.151
2132
0.154
2244
0.976
0.985
100
0.126
2.122-2.236
0.182
108
0.141
2053
0.143
2161
0.98
0.988
100
0.117
2.236-2.371
0.154
102
0.136
1946
0.137
2048
0.984
0.989
100
0.116
2.371-2.535
0.185
97
0.139
1831
0.141
1928
0.977
0.987
100
0.116
2.535-2.737
0.183
90
0.138
1724
0.14
1814
0.979
0.988
100
0.117
2.737-2.997
0.171
84
0.141
1582
0.143
1666
0.978
0.988
100
0.12
2.997-3.349
0.21
76
0.16
1449
0.162
1525
0.975
0.984
100
0.141
3.349-3.864
0.172
68
0.144
1300
0.146
1368
0.984
0.987
100
0.134
3.864-4.724
0.138
58
0.119
1100
0.12
1158
0.989
0.992
100
0.117
4.724-6.646
0.18
47
0.162
886
0.163
933
0.986
0.988
100
0.153
6.646-45.948
0.226
29
0.172
545
0.174
575
0.96
0.979
99.8261
0.171
+
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