Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.72→33.792 Å / Num. obs: 12813 / % possible obs: 96.4 % / Redundancy: 6.5 % / CC1/2: 0.991 / Rmerge(I) obs: 0.155 / Net I/σ(I): 10.4
Reflection shell
Resolution: 1.72→1.75 Å / Rmerge(I) obs: 0.738 / Mean I/σ(I) obs: 3.2 / Num. unique obs: 698 / CC1/2: 0.681
Serial crystallography sample delivery
Method: fixed target
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0415
refinement
XDS
datareduction
Aimless
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.72→33.792 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.941 / SU B: 2.9 / SU ML: 0.091 / Cross valid method: THROUGHOUT / ESU R: 0.129 / ESU R Free: 0.13 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2155
639
4.991 %
Rwork
0.1572
12165
-
all
0.16
-
-
obs
-
12804
95.724 %
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: 19.474 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.008 Å2
0 Å2
0.006 Å2
2-
-
-0.005 Å2
0 Å2
3-
-
-
-0.005 Å2
Refinement step
Cycle: LAST / Resolution: 1.72→33.792 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1194
0
68
144
1406
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.012
1292
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.016
1214
X-RAY DIFFRACTION
r_angle_refined_deg
1.973
1.725
1755
X-RAY DIFFRACTION
r_angle_other_deg
0.525
1.629
2813
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.238
5
151
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
5.934
5
2
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.74
10
229
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
16.876
10
53
X-RAY DIFFRACTION
r_chiral_restr
0.071
0.2
184
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
1438
X-RAY DIFFRACTION
r_gen_planes_other
0.008
0.02
262
X-RAY DIFFRACTION
r_nbd_refined
0.218
0.2
318
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.178
0.2
1098
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
638
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.069
0.2
640
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.224
0.2
102
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.199
0.2
20
X-RAY DIFFRACTION
r_nbd_other
0.209
0.2
68
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.15
0.2
24
X-RAY DIFFRACTION
r_mcbond_it
1.752
1.819
607
X-RAY DIFFRACTION
r_mcbond_other
1.739
1.818
607
X-RAY DIFFRACTION
r_mcangle_it
2.786
3.252
757
X-RAY DIFFRACTION
r_mcangle_other
2.799
3.261
758
X-RAY DIFFRACTION
r_scbond_it
2.839
2.236
685
X-RAY DIFFRACTION
r_scbond_other
2.838
2.238
686
X-RAY DIFFRACTION
r_scangle_it
4.386
3.903
998
X-RAY DIFFRACTION
r_scangle_other
4.384
3.905
999
X-RAY DIFFRACTION
r_lrange_it
6.638
24.484
1626
X-RAY DIFFRACTION
r_lrange_other
6.535
22.378
1580
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
1.72-1.765
0.344
52
0.227
905
0.232
989
0.924
0.961
96.7644
0.187
1.765-1.813
0.26
39
0.216
874
0.218
939
0.952
0.964
97.2311
0.182
1.813-1.865
0.293
43
0.209
836
0.213
921
0.942
0.969
95.4397
0.171
1.865-1.922
0.282
61
0.205
810
0.211
901
0.953
0.971
96.6704
0.18
1.922-1.985
0.257
36
0.19
803
0.194
880
0.96
0.975
95.3409
0.161
1.985-2.055
0.245
39
0.176
786
0.179
862
0.96
0.979
95.7077
0.155
2.055-2.132
0.251
33
0.173
715
0.177
777
0.966
0.98
96.2677
0.15
2.132-2.219
0.246
60
0.163
698
0.169
798
0.963
0.982
94.9875
0.147
2.219-2.317
0.227
37
0.155
684
0.159
756
0.968
0.984
95.3704
0.135
2.317-2.429
0.14
35
0.149
651
0.149
719
0.983
0.985
95.4103
0.134
2.429-2.56
0.182
29
0.144
631
0.146
699
0.976
0.986
94.4206
0.129
2.56-2.714
0.192
17
0.151
604
0.152
652
0.971
0.985
95.2454
0.141
2.714-2.9
0.232
31
0.142
567
0.146
617
0.97
0.987
96.9206
0.137
2.9-3.131
0.175
32
0.149
513
0.15
569
0.975
0.987
95.7821
0.147
3.131-3.427
0.265
13
0.148
492
0.152
526
0.958
0.985
96.0076
0.152
3.427-3.826
0.133
16
0.124
447
0.124
491
0.992
0.991
94.2973
0.131
3.826-4.409
0.111
13
0.118
398
0.118
429
0.996
0.992
95.8042
0.135
4.409-5.377
0.226
26
0.134
332
0.14
373
0.978
0.989
95.9786
0.149
5.377-7.51
0.19
15
0.188
259
0.188
295
0.979
0.981
92.8814
0.201
7.51-33.792
0.233
12
0.138
160
0.143
181
0.974
0.987
95.0276
0.168
+
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