Resolution: 1.9→30 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.935 / SU B: 6.369 / SU ML: 0.086 / Cross valid method: THROUGHOUT / ESU R: 0.139 / ESU R Free: 0.133 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS, ANISOU RECORD CONTAINS SUM OF TLS AND RESIDUAL U FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2209
3499
5.1 %
RANDOM
Rwork
0.18171
-
-
-
obs
0.18369
65736
99.96 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 17.257 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.41 Å2
0 Å2
0 Å2
2-
-
0.41 Å2
0 Å2
3-
-
-
-0.82 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→30 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5900
0
10
443
6353
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.013
0.022
6033
X-RAY DIFFRACTION
r_angle_refined_deg
1.295
1.952
8218
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.773
5
770
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.689
23.84
263
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.3
15
967
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
19.345
15
42
X-RAY DIFFRACTION
r_chiral_restr
0.087
0.2
948
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
4581
X-RAY DIFFRACTION
r_mcbond_it
0.662
1.5
3838
X-RAY DIFFRACTION
r_mcangle_it
1.141
2
6189
X-RAY DIFFRACTION
r_scbond_it
2
3
2195
X-RAY DIFFRACTION
r_scangle_it
3.256
4.5
2029
LS refinement shell
Resolution: 1.9→1.949 Å / Total num. of bins used: 20