Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 2.2→60.2 Å / Num. obs: 8285 / % possible obs: 99.4 % / Observed criterion σ(I): 0 / Redundancy: 3.6 % / Biso Wilson estimate: 41.9 Å2 / Rsym value: 0.05 / Net I/σ(I): 18.4
Reflection shell
Resolution: 2.2→2.26 Å / Redundancy: 3.6 % / Mean I/σ(I) obs: 2.94 / Rsym value: 0.5 / % possible all: 100
-
Processing
Software
Name
Version
Classification
XDS
datareduction
XSCALE
datascaling
SHELX
C/D
phasing
autoSHARP
phasing
PHENIX
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.2→31.288 Å / SU ML: 0.29 / Phase error: 20.89 / Stereochemistry target values: ML Details: THE RESIDUES ARISEING FROM THE CLONING SITE AS WELL AS RESIDUES 506 - 513 AND RESIDUES 641 - 646 ARE DISORDERED
Rfactor
Num. reflection
% reflection
Rfree
0.2229
405
4.9 %
Rwork
0.1929
-
-
obs
0.1943
8274
99.28 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 41.801 Å2 / ksol: 0.369 e/Å3
Displacement parameters
Biso mean: 42.66 Å2
Baniso -1
Baniso -2
Baniso -3
1-
12.9573 Å2
0 Å2
0 Å2
2-
-
-5.7809 Å2
0 Å2
3-
-
-
-7.1765 Å2
Refinement step
Cycle: LAST / Resolution: 2.2→31.288 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
989
0
16
52
1057
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.004
1024
X-RAY DIFFRACTION
f_angle_d
0.776
1377
X-RAY DIFFRACTION
f_dihedral_angle_d
14.447
373
X-RAY DIFFRACTION
f_chiral_restr
0.052
151
X-RAY DIFFRACTION
f_plane_restr
0.003
171
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.2002-2.5185
0.2885
139
0.2372
2582
X-RAY DIFFRACTION
100
2.5185-3.1725
0.2679
130
0.206
2590
X-RAY DIFFRACTION
99
3.1725-31.2911
0.1897
136
0.1756
2697
X-RAY DIFFRACTION
99
+
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