Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Dec 9, 2018 / Details: mirrors
Radiation
Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97926 Å / Relative weight: 1
Reflection
Resolution: 1.4→30 Å / Num. obs: 118279 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 9.6 % / Rmerge(I) obs: 0.099 / Net I/σ(I): 24.627
Reflection shell
Resolution: 1.4→1.42 Å / Redundancy: 7.1 % / Rmerge(I) obs: 1.676 / Mean I/σ(I) obs: 1.332 / Num. unique obs: 3040 / CC1/2: 0.709 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
PHENIX
(dev_2947: ???)
refinement
HKL-3000
datareduction
HKL-3000
datascaling
HKL-3000
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.399→29.197 Å / SU ML: 0.11 / Cross valid method: THROUGHOUT / σ(F): 0.23 / Phase error: 14.88 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.1512
5758
4.87 %
Rwork
0.1235
-
-
obs
0.1249
118223
99.91 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.399→29.197 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2011
0
5
215
2231
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.012
2085
X-RAY DIFFRACTION
f_angle_d
1.22
2832
X-RAY DIFFRACTION
f_dihedral_angle_d
16.091
776
X-RAY DIFFRACTION
f_chiral_restr
0.092
324
X-RAY DIFFRACTION
f_plane_restr
0.008
369
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.399-1.4149
0.2622
186
0.2333
3722
X-RAY DIFFRACTION
98
1.4149-1.4315
0.2505
197
0.2103
3700
X-RAY DIFFRACTION
100
1.4315-1.449
0.2279
177
0.21
3780
X-RAY DIFFRACTION
100
1.449-1.4673
0.2546
171
0.1916
3719
X-RAY DIFFRACTION
100
1.4673-1.4866
0.2227
175
0.1885
3868
X-RAY DIFFRACTION
100
1.4866-1.507
0.2167
175
0.173
3707
X-RAY DIFFRACTION
100
1.507-1.5285
0.1931
215
0.1573
3760
X-RAY DIFFRACTION
100
1.5285-1.5513
0.1964
170
0.1465
3753
X-RAY DIFFRACTION
100
1.5513-1.5756
0.1993
209
0.1482
3734
X-RAY DIFFRACTION
100
1.5756-1.6014
0.1714
208
0.1324
3751
X-RAY DIFFRACTION
100
1.6014-1.629
0.1756
185
0.1244
3766
X-RAY DIFFRACTION
100
1.629-1.6586
0.158
180
0.1167
3709
X-RAY DIFFRACTION
100
1.6586-1.6905
0.1575
198
0.11
3766
X-RAY DIFFRACTION
100
1.6905-1.725
0.1348
174
0.1049
3801
X-RAY DIFFRACTION
100
1.725-1.7625
0.1537
218
0.1081
3736
X-RAY DIFFRACTION
100
1.7625-1.8035
0.1567
174
0.1032
3746
X-RAY DIFFRACTION
100
1.8035-1.8486
0.1384
190
0.105
3746
X-RAY DIFFRACTION
100
1.8486-1.8986
0.1506
158
0.0976
3809
X-RAY DIFFRACTION
100
1.8986-1.9545
0.1269
223
0.0969
3689
X-RAY DIFFRACTION
100
1.9545-2.0175
0.118
184
0.099
3790
X-RAY DIFFRACTION
100
2.0175-2.0896
0.1315
206
0.0998
3731
X-RAY DIFFRACTION
100
2.0896-2.1733
0.1327
189
0.1059
3753
X-RAY DIFFRACTION
100
2.1733-2.2721
0.1405
198
0.1076
3739
X-RAY DIFFRACTION
100
2.2721-2.3919
0.1493
242
0.1112
3712
X-RAY DIFFRACTION
100
2.3919-2.5417
0.1379
238
0.1112
3710
X-RAY DIFFRACTION
100
2.5417-2.7378
0.1373
156
0.1208
3772
X-RAY DIFFRACTION
100
2.7378-3.013
0.1567
166
0.1298
3763
X-RAY DIFFRACTION
100
3.013-3.4484
0.1552
210
0.1345
3754
X-RAY DIFFRACTION
100
3.4484-4.3424
0.1374
188
0.113
3720
X-RAY DIFFRACTION
100
4.3424-29.2036
0.1623
198
0.1458
3759
X-RAY DIFFRACTION
100
+
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