Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE
Radiation
Monochromator: Ni FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 2.003→38.03 Å
-
Processing
Software
Name
Version
Classification
PHENIX
1.8.2_1309
refinement
MOLREP
phasing
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
SCALA
datascaling
HKL-2000
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.003→38.03 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.904 / SU ML: 0.2 / σ(F): 1.34 / Phase error: 22.84 / Stereochemistry target values: ML / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Rfree
0.233
752
5.01 %
Rwork
0.1892
-
-
obs
0.1913
15024
98.82 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 21.321 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.56 Å2
0 Å2
0.56 Å2
2-
-
-0.67 Å2
0 Å2
3-
-
-
-0.8 Å2
Refinement step
Cycle: LAST / Resolution: 2.003→38.03 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1559
0
26
72
1657
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
1626
X-RAY DIFFRACTION
f_angle_d
1.096
2213
X-RAY DIFFRACTION
f_dihedral_angle_d
13.677
574
X-RAY DIFFRACTION
f_chiral_restr
0.074
248
X-RAY DIFFRACTION
f_plane_restr
0.006
287
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.003-2.1576
0.2497
148
0.1841
2829
X-RAY DIFFRACTION
99
2.1576-2.3747
0.2497
155
0.177
2837
X-RAY DIFFRACTION
99
2.3747-2.7182
0.2403
145
0.1948
2860
X-RAY DIFFRACTION
99
2.7182-3.4243
0.2376
151
0.1932
2850
X-RAY DIFFRACTION
99
3.4243-38.0369
0.2175
153
0.1902
2896
X-RAY DIFFRACTION
98
+
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