Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92049 Å / Relative weight: 1
Reflection
Resolution: 1.8→50 Å / Num. obs: 11423 / % possible obs: 99.8 % / Redundancy: 49.7 % / Net I/σ(I): 12.8
Reflection shell
Resolution: 1.8→1.91 Å / Redundancy: 43.6 % / Mean I/σ(I) obs: 2.8 / % possible all: 100
-
Processing
Software
Name
Version
Classification
PHENIX
(phenix.refine: 1.9_1692)
refinement
SHELXDE
phasing
XDS
datareduction
XSCALE
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.8→39.195 Å / SU ML: 0.24 / Cross valid method: THROUGHOUT / σ(F): 1.4 / Phase error: 23.75 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2434
572
5.01 %
Rwork
0.1994
-
-
obs
0.2017
11423
100 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement step
Cycle: LAST / Resolution: 1.8→39.195 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1000
0
6
94
1100
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
1024
X-RAY DIFFRACTION
f_angle_d
1.014
1379
X-RAY DIFFRACTION
f_dihedral_angle_d
12.497
364
X-RAY DIFFRACTION
f_chiral_restr
0.044
144
X-RAY DIFFRACTION
f_plane_restr
0.004
180
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.8002-1.9814
0.3274
140
0.2629
2650
X-RAY DIFFRACTION
100
1.9814-2.268
0.2737
140
0.2102
2659
X-RAY DIFFRACTION
100
2.268-2.8574
0.2464
142
0.2048
2697
X-RAY DIFFRACTION
100
2.8574-39.2043
0.2118
150
0.1773
2845
X-RAY DIFFRACTION
100
+
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