Resolution: 0.75→0.76 Å / Redundancy: 8.3 % / Mean I/σ(I) obs: 0.6 / Num. unique obs: 7613 / CC1/2: 0.3 / Χ2: 0.73 / % possible all: 76
-
Processing
Software
Name
Version
Classification
MxCuBE
3
datacollection
XDS
datareduction
XSCALE
datascaling
PHASER
2.8.3
phasing
SHELXL
2018/3
refinement
PHENIX
1.20.1
refinement
Coot
0.9.8.6
modelbuilding
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 0.75→47.357 Å / Cor.coef. Fo:Fc: 0.976 / Cor.coef. Fo:Fc free: 0.975 / SU B: 0.253 / SU ML: 0.008 / Cross valid method: FREE R-VALUE / ESU R: 0.012 / ESU R Free: 0.012 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.1634
9879
5.026 %
Rwork
0.1537
186693
-
all
0.154
-
-
obs
-
196572
96 %
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: 10.591 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.031 Å2
-0 Å2
0.007 Å2
2-
-
0.026 Å2
0 Å2
3-
-
-
0.003 Å2
Refinement step
Cycle: LAST / Resolution: 0.75→47.357 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1412
0
1
161
1574
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.015
0.012
1679
X-RAY DIFFRACTION
r_bond_other_d
0.005
0.017
665
X-RAY DIFFRACTION
r_angle_refined_deg
2.072
1.653
2323
X-RAY DIFFRACTION
r_angle_other_deg
0.689
1.514
1531
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.023
5
233
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
19.172
5
6
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.692
10
250
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
18.188
10
72
X-RAY DIFFRACTION
r_chiral_restr
0.105
0.2
227
X-RAY DIFFRACTION
r_gen_planes_refined
0.011
0.02
1422
X-RAY DIFFRACTION
r_gen_planes_other
0.019
0.02
110
X-RAY DIFFRACTION
r_nbd_refined
0.27
0.2
425
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.212
0.2
541
X-RAY DIFFRACTION
r_nbtor_refined
0.219
0.2
876
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.106
0.2
417
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.346
0.2
117
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.205
0.2
19
X-RAY DIFFRACTION
r_nbd_other
0.16
0.2
26
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.15
0.2
12
X-RAY DIFFRACTION
r_mcbond_it
1.124
0.811
866
X-RAY DIFFRACTION
r_mcbond_other
0.96
1.259
862
X-RAY DIFFRACTION
r_mcangle_it
1.562
1.468
1121
X-RAY DIFFRACTION
r_mcangle_other
1.277
1.697
1118
X-RAY DIFFRACTION
r_scbond_it
1.574
0.967
813
X-RAY DIFFRACTION
r_scbond_other
1.66
1.53
813
X-RAY DIFFRACTION
r_scangle_it
1.923
1.707
1202
X-RAY DIFFRACTION
r_scangle_other
1.899
1.958
1202
X-RAY DIFFRACTION
r_lrange_it
2.464
9.713
2075
X-RAY DIFFRACTION
r_lrange_other
2.283
10.579
2042
X-RAY DIFFRACTION
r_rigid_bond_restr
3.673
3
1679
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
% reflection obs (%)
WRfactor Rwork
0.75-0.769
0.329
582
0.331
10422
0.331
15085
72.9466
0.332
0.769-0.791
0.319
582
0.305
11814
0.306
14713
84.252
0.303
0.791-0.813
0.273
656
0.276
12410
0.276
14317
91.2621
0.266
0.813-0.838
0.262
670
0.249
12753
0.249
13862
96.8331
0.232
0.838-0.866
0.212
647
0.217
12859
0.216
13515
99.9334
0.196
0.866-0.896
0.181
645
0.19
12406
0.189
13051
100
0.166
0.896-0.93
0.167
663
0.163
11916
0.163
12582
99.9762
0.142
0.93-0.968
0.151
555
0.144
11555
0.144
12113
99.9752
0.124
0.968-1.011
0.139
565
0.129
11059
0.129
11628
99.9656
0.113
1.011-1.061
0.133
590
0.116
10503
0.117
11105
99.8919
0.104
1.061-1.118
0.114
547
0.103
10017
0.104
10573
99.9149
0.097
1.118-1.186
0.121
503
0.103
9500
0.104
10003
100
0.099
1.186-1.267
0.13
487
0.111
8962
0.112
9457
99.9154
0.109
1.267-1.369
0.138
458
0.124
8313
0.125
8772
99.9886
0.123
1.369-1.499
0.145
434
0.127
7611
0.128
8045
100
0.13
1.499-1.676
0.138
347
0.127
6955
0.128
7302
100
0.134
1.676-1.935
0.156
312
0.146
6137
0.147
6455
99.907
0.16
1.935-2.369
0.178
305
0.165
5183
0.166
5489
99.9818
0.189
2.369-3.346
0.185
210
0.181
4032
0.181
4243
99.9764
0.218
3.346-47.357
0.181
120
0.182
2270
0.182
2395
99.7912
0.255
+
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