Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.85→46.68 Å / Num. obs: 93926 / % possible obs: 99.75 % / Redundancy: 7.2 % / Rmerge(I) obs: 0.08735 / Net I/σ(I): 18.04
Reflection shell
Resolution: 1.85→1.92 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.575 / Mean I/σ(I) obs: 3.39 / % possible all: 99.13
-
Processing
Software
Name
Version
Classification
XDS
20141118
datascaling
Coot
0.8.1
modelbuilding
PHENIX
1.9_1692
refinement
Refinement
Method to determine structure: SAD / Resolution: 1.85→46.68 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.21 / Phase error: 21.5 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2328
2000
2.13 %
Random selection
Rwork
0.1798
-
-
-
obs
0.1809
93910
99.74 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.85→46.68 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7236
0
12
1220
8468
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
7384
X-RAY DIFFRACTION
f_angle_d
1.002
10000
X-RAY DIFFRACTION
f_dihedral_angle_d
13.155
2776
X-RAY DIFFRACTION
f_chiral_restr
0.039
1160
X-RAY DIFFRACTION
f_plane_restr
0.005
1272
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.8501-1.8964
0.2463
139
0.2301
6396
X-RAY DIFFRACTION
99
1.8964-1.9476
0.2983
141
0.2323
6500
X-RAY DIFFRACTION
100
1.9476-2.0049
0.2489
142
0.2087
6492
X-RAY DIFFRACTION
100
2.0049-2.0697
0.2484
142
0.1986
6539
X-RAY DIFFRACTION
100
2.0697-2.1436
0.2499
141
0.1929
6479
X-RAY DIFFRACTION
100
2.1436-2.2295
0.2577
141
0.1823
6482
X-RAY DIFFRACTION
100
2.2295-2.3309
0.26
143
0.1957
6544
X-RAY DIFFRACTION
100
2.3309-2.4538
0.2782
142
0.1899
6529
X-RAY DIFFRACTION
100
2.4538-2.6075
0.2381
142
0.1886
6559
X-RAY DIFFRACTION
100
2.6075-2.8088
0.2433
143
0.1878
6524
X-RAY DIFFRACTION
100
2.8088-3.0914
0.2458
142
0.1863
6567
X-RAY DIFFRACTION
100
3.0914-3.5387
0.2158
144
0.1714
6627
X-RAY DIFFRACTION
100
3.5387-4.4578
0.2267
146
0.144
6693
X-RAY DIFFRACTION
100
4.4578-46.6941
0.1808
152
0.167
6979
X-RAY DIFFRACTION
100
+
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