Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.946→50 Å / Num. obs: 21319 / % possible obs: 99.9 % / Redundancy: 3.7 % / CC1/2: 0.96 / Rmerge(I) obs: 0.044 / Net I/σ(I): 41.9
Reflection shell
Resolution: 1.95→1.98 Å / Num. unique obs: 1060 / CC1/2: 0.734 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0267
refinement
HKL-2000
datareduction
HKL-2000
datascaling
AutoSol
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.946→30.977 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.943 / SU B: 4.066 / SU ML: 0.115 / Cross valid method: FREE R-VALUE / ESU R: 0.158 / ESU R Free: 0.148 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.2421
1110
5.207 %
Rwork
0.2024
20209
-
all
0.204
-
-
obs
-
21319
99.436 %
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: 45.254 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.004 Å2
0 Å2
-0.004 Å2
2-
-
0.006 Å2
0 Å2
3-
-
-
0.002 Å2
Refinement step
Cycle: LAST / Resolution: 1.946→30.977 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1820
0
32
66
1918
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
1899
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.017
1819
X-RAY DIFFRACTION
r_angle_refined_deg
1.669
1.639
2582
X-RAY DIFFRACTION
r_angle_other_deg
1.336
1.577
4169
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.903
5
239
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.691
21.5
100
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
16.94
15
320
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
20.041
15
16
X-RAY DIFFRACTION
r_chiral_restr
0.079
0.2
254
X-RAY DIFFRACTION
r_gen_planes_refined
0.009
0.02
2171
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
436
X-RAY DIFFRACTION
r_nbd_refined
0.22
0.2
408
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.206
0.2
1828
X-RAY DIFFRACTION
r_nbtor_refined
0.158
0.2
882
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.082
0.2
944
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.151
0.2
71
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.021
0.2
1
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.157
0.2
16
X-RAY DIFFRACTION
r_nbd_other
0.237
0.2
112
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.161
0.2
6
X-RAY DIFFRACTION
r_mcbond_it
4.159
4.465
950
X-RAY DIFFRACTION
r_mcbond_other
4.088
4.466
950
X-RAY DIFFRACTION
r_mcangle_it
5.192
6.677
1185
X-RAY DIFFRACTION
r_mcangle_other
5.191
6.681
1186
X-RAY DIFFRACTION
r_scbond_it
5.208
5.105
948
X-RAY DIFFRACTION
r_scbond_other
5.133
5.102
944
X-RAY DIFFRACTION
r_scangle_it
7.331
7.45
1395
X-RAY DIFFRACTION
r_scangle_other
7.29
7.446
1390
X-RAY DIFFRACTION
r_lrange_it
9.038
54.021
2085
X-RAY DIFFRACTION
r_lrange_other
9.048
54.003
2080
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.946-1.996
0.306
80
0.287
1462
X-RAY DIFFRACTION
97.9048
1.996-2.051
0.312
79
0.259
1450
X-RAY DIFFRACTION
100
2.051-2.11
0.264
90
0.248
1389
X-RAY DIFFRACTION
99.865
2.11-2.175
0.271
75
0.225
1411
X-RAY DIFFRACTION
99.9327
2.175-2.246
0.287
85
0.216
1296
X-RAY DIFFRACTION
100
2.246-2.325
0.28
65
0.222
1299
X-RAY DIFFRACTION
99.9267
2.325-2.413
0.329
59
0.215
1248
X-RAY DIFFRACTION
99.9235
2.413-2.511
0.252
58
0.21
1217
X-RAY DIFFRACTION
99.9216
2.511-2.622
0.226
64
0.194
1141
X-RAY DIFFRACTION
100
2.622-2.75
0.248
59
0.194
1114
X-RAY DIFFRACTION
99.9148
2.75-2.898
0.225
53
0.208
1042
X-RAY DIFFRACTION
100
2.898-3.073
0.254
67
0.21
991
X-RAY DIFFRACTION
100
3.073-3.284
0.225
52
0.216
921
X-RAY DIFFRACTION
99.8973
3.284-3.545
0.278
44
0.205
874
X-RAY DIFFRACTION
99.7826
3.545-3.882
0.23
48
0.199
792
X-RAY DIFFRACTION
100
3.882-4.336
0.183
45
0.171
742
X-RAY DIFFRACTION
99.7465
4.336-4.999
0.216
24
0.162
641
X-RAY DIFFRACTION
99.8499
4.999-6.105
0.258
26
0.209
560
X-RAY DIFFRACTION
100
6.105-8.56
0.273
31
0.195
427
X-RAY DIFFRACTION
98.9201
8.56-30.977
0.14
6
0.244
192
X-RAY DIFFRACTION
74.1573
+
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