Resolution: 1.25→1.27 Å / Redundancy: 5 % / Rmerge(I) obs: 0.617 / Mean I/σ(I) obs: 2.83 / % possible all: 66.3
-
Processing
Software
Name
Version
Classification
HKL-2000
datacollection
PHENIX
modelbuilding
PHENIX
(phenix.refine)
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.25→24.258 Å / SU ML: 0.08 / σ(F): 1.34 / Phase error: 20.78 / Stereochemistry target values: ML Details: INITIAL DATASET USED TO LOCATE SEMET COLLECTED AT 0.96426 A
Rfactor
Num. reflection
% reflection
Rfree
0.2043
1457
4.98 %
Rwork
0.159
-
-
obs
0.1614
29228
94.89 %
all
-
1019
-
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.255 Å2 / ksol: 0.374 e/Å3
Displacement parameters
Biso mean: 12.61 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.354 Å2
-0 Å2
0.33 Å2
2-
-
-0.384 Å2
-0 Å2
3-
-
-
0.738 Å2
Refinement step
Cycle: LAST / Resolution: 1.25→24.258 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
983
0
0
190
1173
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.015
1004
X-RAY DIFFRACTION
f_angle_d
1.593
1369
X-RAY DIFFRACTION
f_dihedral_angle_d
15.521
375
X-RAY DIFFRACTION
f_chiral_restr
0.108
162
X-RAY DIFFRACTION
f_plane_restr
0.01
175
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.25-1.2947
0.3358
101
0.2761
2039
X-RAY DIFFRACTION
71
1.2947-1.3465
0.2282
130
0.1777
2704
X-RAY DIFFRACTION
93
1.3465-1.4078
0.2028
157
0.131
2834
X-RAY DIFFRACTION
97
1.4078-1.482
0.2038
135
0.1325
2826
X-RAY DIFFRACTION
97
1.482-1.5748
0.2094
129
0.1252
2895
X-RAY DIFFRACTION
98
1.5748-1.6964
0.1754
154
0.1304
2831
X-RAY DIFFRACTION
98
1.6964-1.8671
0.1994
164
0.1418
2906
X-RAY DIFFRACTION
99
1.8671-2.1371
0.1843
156
0.1452
2904
X-RAY DIFFRACTION
99
2.1371-2.6919
0.2108
168
0.1535
2919
X-RAY DIFFRACTION
100
2.6919-24.2624
0.1977
163
0.1712
2913
X-RAY DIFFRACTION
97
+
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