Type: DECTRIS EIGER2 S 16M / Detector: PIXEL / Date: Aug 27, 2021
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.47→49.33 Å / Num. obs: 51535 / % possible obs: 99.97 % / Redundancy: 12.9 % / CC1/2: 0.999 / Net I/σ(I): 15.28
Reflection shell
Resolution: 1.47→1.523 Å / Mean I/σ(I) obs: 1.09 / Num. unique obs: 8199 / CC1/2: 0.664
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0405
refinement
XDS
datareduction
XDS
datascaling
REFMAC
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.47→49.327 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.948 / Cross valid method: THROUGHOUT / ESU R: 0.08 / ESU R Free: 0.08 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.2378
2577
5 %
Rwork
0.2147
48958
-
all
0.216
-
-
obs
-
51535
99.973 %
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: 31.333 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.354 Å2
-0 Å2
0 Å2
2-
-
0.493 Å2
-0 Å2
3-
-
-
-0.139 Å2
Refinement step
Cycle: LAST / Resolution: 1.47→49.327 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2254
0
75
110
2439
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.009
0.011
2425
X-RAY DIFFRACTION
r_angle_refined_deg
1.503
1.628
3305
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.619
5
298
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
7.227
5.741
27
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.461
10
306
X-RAY DIFFRACTION
r_dihedral_angle_6_deg
19.404
10
104
X-RAY DIFFRACTION
r_chiral_restr
0.082
0.2
323
X-RAY DIFFRACTION
r_gen_planes_refined
0.012
0.02
1928
X-RAY DIFFRACTION
r_nbd_refined
0.202
0.2
908
X-RAY DIFFRACTION
r_nbtor_refined
0.319
0.2
1592
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.188
0.2
113
X-RAY DIFFRACTION
r_metal_ion_refined
0.114
0.2
12
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.3
0.2
68
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.103
0.2
8
X-RAY DIFFRACTION
r_mcbond_it
2.072
2.999
1189
X-RAY DIFFRACTION
r_mcangle_it
3.089
5.376
1479
X-RAY DIFFRACTION
r_scbond_it
3.462
3.339
1236
X-RAY DIFFRACTION
r_scangle_it
5.28
6.003
1823
X-RAY DIFFRACTION
r_lrange_it
6.414
38.406
3578
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
1.47-1.508
0.383
186
0.357
3544
0.359
3736
0.866
0.897
99.8394
0.35
1.508-1.549
0.334
185
0.327
3489
0.327
3674
0.92
0.917
100
0.31
1.549-1.594
0.279
172
0.284
3385
0.284
3557
0.942
0.94
100
0.257
1.594-1.643
0.297
178
0.264
3289
0.265
3467
0.933
0.95
100
0.232
1.643-1.697
0.243
171
0.244
3187
0.244
3358
0.957
0.96
100
0.21
1.697-1.757
0.261
165
0.218
3100
0.22
3265
0.954
0.968
100
0.184
1.757-1.823
0.227
159
0.213
2986
0.213
3145
0.969
0.97
100
0.18
1.823-1.897
0.215
148
0.205
2896
0.206
3044
0.968
0.973
100
0.174
1.897-1.981
0.214
142
0.193
2769
0.194
2911
0.971
0.976
100
0.169
1.981-2.078
0.21
139
0.2
2645
0.201
2784
0.97
0.975
100
0.181
2.078-2.19
0.237
137
0.203
2532
0.205
2669
0.966
0.976
100
0.189
2.19-2.323
0.216
123
0.198
2402
0.199
2525
0.973
0.976
100
0.187
2.323-2.483
0.23
116
0.197
2265
0.199
2381
0.968
0.976
100
0.19
2.483-2.681
0.248
116
0.223
2101
0.224
2217
0.961
0.969
100
0.218
2.681-2.936
0.222
100
0.222
1958
0.222
2058
0.972
0.97
100
0.227
2.936-3.281
0.272
93
0.21
1763
0.212
1856
0.956
0.972
100
0.224
3.281-3.786
0.194
87
0.201
1586
0.201
1673
0.977
0.975
100
0.23
3.786-4.63
0.206
70
0.179
1355
0.18
1425
0.975
0.979
100
0.214
4.63-6.519
0.277
56
0.23
1063
0.232
1119
0.964
0.97
100
0.288
6.519-49.327
0.315
34
0.272
643
0.274
685
0.918
0.957
98.8321
0.36
+
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