Resolution: 1.4→23.707 Å / SU ML: 0.17 / σ(F): 1.99 / Phase error: 18.76 / Stereochemistry target values: ML Details: INITIAL REFINEMENT WAS DONE WITH REFMAC5. ELECTRON DENSITY SHOWED EVIDENCE OF DECARBOXYLATION OF SURFACE RESIDUES GLU29, ASP33, GLU61, AND GLU107 DUE TO RADIATION DAMAGE.
Rfactor
Num. reflection
% reflection
Rfree
0.1916
1106
5.1 %
Rwork
0.1466
-
-
obs
0.1487
21788
99.32 %
Solvent computation
Shrinkage radii: 0.72 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 80.001 Å2 / ksol: 0.506 e/Å3
Displacement parameters
Biso mean: 19.16 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-4.9531 Å2
0 Å2
0 Å2
2-
-
7.2398 Å2
0 Å2
3-
-
-
-2.3512 Å2
Refinement step
Cycle: LAST / Resolution: 1.4→23.707 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
937
0
43
120
1100
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.024
1039
X-RAY DIFFRACTION
f_angle_d
1.992
1420
X-RAY DIFFRACTION
f_dihedral_angle_d
13.205
394
X-RAY DIFFRACTION
f_chiral_restr
0.141
157
X-RAY DIFFRACTION
f_plane_restr
0.01
181
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.4-1.4637
0.3252
143
0.2378
2535
X-RAY DIFFRACTION
99
1.4637-1.5409
0.3031
139
0.2113
2513
X-RAY DIFFRACTION
99
1.5409-1.6374
0.2454
119
0.1735
2585
X-RAY DIFFRACTION
99
1.6374-1.7638
0.2125
136
0.1424
2526
X-RAY DIFFRACTION
99
1.7638-1.9412
0.1842
146
0.1158
2589
X-RAY DIFFRACTION
100
1.9412-2.2219
0.156
136
0.1104
2584
X-RAY DIFFRACTION
100
2.2219-2.7987
0.2174
148
0.1284
2624
X-RAY DIFFRACTION
100
2.7987-23.7103
0.1499
139
0.1551
2726
X-RAY DIFFRACTION
99
+
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