Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9789 Å / Relative weight: 1
Reflection
Resolution: 2.05→50 Å / Num. obs: 50934 / % possible obs: 98 % / Redundancy: 5.1 % / Rmerge(I) obs: 0.092 / Net I/σ(I): 18.6
Reflection shell
Resolution: 2.05→2.09 Å
-
Processing
Software
Name
Version
Classification
PHENIX
1.7.1_743
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.2→43.174 Å / SU ML: 0.84 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 31.49 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2921
2116
5.05 %
Rwork
0.2282
-
-
obs
0.2314
41882
99.19 %
Solvent computation
Shrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 45.005 Å2 / ksol: 0.4 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
0.0319 Å2
0 Å2
-2.9782 Å2
2-
-
-3.5032 Å2
-0 Å2
3-
-
-
3.4713 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→43.174 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5826
0
0
278
6104
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.008
5974
X-RAY DIFFRACTION
f_angle_d
1.202
8050
X-RAY DIFFRACTION
f_dihedral_angle_d
15.907
2286
X-RAY DIFFRACTION
f_chiral_restr
0.082
886
X-RAY DIFFRACTION
f_plane_restr
0.005
1034
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2-2.2512
0.3601
125
0.2759
2570
X-RAY DIFFRACTION
98
2.2512-2.3075
0.3629
134
0.2592
2590
X-RAY DIFFRACTION
98
2.3075-2.3699
0.3169
154
0.2485
2575
X-RAY DIFFRACTION
98
2.3699-2.4396
0.3652
136
0.2503
2640
X-RAY DIFFRACTION
98
2.4396-2.5183
0.3261
130
0.2445
2616
X-RAY DIFFRACTION
99
2.5183-2.6083
0.3056
144
0.2332
2605
X-RAY DIFFRACTION
99
2.6083-2.7127
0.309
130
0.2457
2692
X-RAY DIFFRACTION
100
2.7127-2.8362
0.3662
160
0.2688
2634
X-RAY DIFFRACTION
100
2.8362-2.9857
0.3031
137
0.2696
2644
X-RAY DIFFRACTION
100
2.9857-3.1727
0.3496
152
0.2484
2641
X-RAY DIFFRACTION
100
3.1727-3.4175
0.2973
140
0.2356
2688
X-RAY DIFFRACTION
100
3.4175-3.7613
0.2756
155
0.2138
2682
X-RAY DIFFRACTION
100
3.7613-4.3051
0.2433
135
0.1923
2685
X-RAY DIFFRACTION
100
4.3051-5.4223
0.2111
139
0.1777
2715
X-RAY DIFFRACTION
99
5.4223-43.1821
0.2765
145
0.2312
2789
X-RAY DIFFRACTION
99
+
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