Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.984 Å / Relative weight: 1
Reflection
Resolution: 1.9→43.56 Å / Num. obs: 43043 / % possible obs: 99.1 % / Redundancy: 4.7 % / Biso Wilson estimate: 26.66 Å2 / Rmerge(I) obs: 0.068 / Net I/σ(I): 13.41
Reflection shell
Resolution: 1.9→1.968 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.77 / % possible all: 99
-
Processing
Software
Name
Version
Classification
PHENIX
1.10.1-2155
refinement
BUSTER
2.10.1
refinement
XDS
March1, 2015
datareduction
PHASER
2.5.6
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→42.396 Å / SU ML: 0.2 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 22.26 Details: the structure was refined in both BUSTER and PHENIX
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2394
1838
5.18 %
RANDOM
Rwork
0.2171
-
-
-
obs
0.2183
35505
98.79 %
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement step
Cycle: LAST / Resolution: 1.9→42.396 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2040
0
0
353
2393
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
2080
X-RAY DIFFRACTION
f_angle_d
0.766
2825
X-RAY DIFFRACTION
f_dihedral_angle_d
12.71
1298
X-RAY DIFFRACTION
f_chiral_restr
0.057
316
X-RAY DIFFRACTION
f_plane_restr
0.005
385
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.9001-1.9515
0.2911
114
0.2508
2543
X-RAY DIFFRACTION
99
1.9515-2.0089
0.2415
149
0.2219
2526
X-RAY DIFFRACTION
99
2.0089-2.0738
0.2712
148
0.2147
2575
X-RAY DIFFRACTION
99
2.0738-2.1479
0.2283
112
0.2055
2579
X-RAY DIFFRACTION
99
2.1479-2.2339
0.2262
156
0.2091
2510
X-RAY DIFFRACTION
99
2.2339-2.3355
0.2413
146
0.2087
2615
X-RAY DIFFRACTION
100
2.3355-2.4587
0.2082
145
0.2023
2522
X-RAY DIFFRACTION
98
2.4587-2.6127
0.2376
131
0.2124
2611
X-RAY DIFFRACTION
99
2.6127-2.8144
0.2848
154
0.2305
2587
X-RAY DIFFRACTION
100
2.8144-3.0975
0.2467
145
0.2191
2602
X-RAY DIFFRACTION
99
3.0975-3.5455
0.2082
141
0.1969
2604
X-RAY DIFFRACTION
98
3.5455-4.4662
0.1884
142
0.1965
2648
X-RAY DIFFRACTION
99
4.4662-42.4063
0.2972
155
0.2557
2745
X-RAY DIFFRACTION
97
+
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