Method to determine structure: MOLECULAR REPLACEMENT Starting model: in house Resolution: 1.323→89.52 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.96 / SU R Cruickshank DPI: 0.063 / Cross valid method: THROUGHOUT / SU R Blow DPI: 0.064 / SU Rfree Blow DPI: 0.06 / SU Rfree Cruickshank DPI: 0.06
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2068
3036
-
RANDOM
Rwork
0.1982
-
-
-
obs
0.1986
61340
77.5 %
-
Displacement parameters
Biso mean: 21.99 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.288 Å2
0 Å2
0 Å2
2-
-
0.288 Å2
0 Å2
3-
-
-
-0.5759 Å2
Refine analyze
Luzzati coordinate error obs: 0.19 Å
Refinement step
Cycle: LAST / Resolution: 1.323→89.52 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2213
0
42
161
2416
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
2506
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.03
3496
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
834
SINUSOIDAL
2
X-RAY DIFFRACTION
t_gen_planes
509
HARMONIC
5
X-RAY DIFFRACTION
t_it
2444
HARMONIC
10
X-RAY DIFFRACTION
t_chiral_improper_torsion
295
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_ideal_dist_contact
2206
SEMIHARMONIC
4
X-RAY DIFFRACTION
t_omega_torsion
4.98
X-RAY DIFFRACTION
t_other_torsion
13.95
LS refinement shell
Resolution: 1.323→1.37 Å
Rfactor
Num. reflection
% reflection
Rfree
0.2068
3036
4.95 %
Rwork
0.1982
61340
-
obs
-
-
77.5 %
+
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