Resolution: 2.621→86.1 Å / Cor.coef. Fo:Fc: 0.926 / Cor.coef. Fo:Fc free: 0.888 / Cross valid method: THROUGHOUT / SU Rfree Blow DPI: 0.368 Details: Automated non-crystallographic restraints were used throughout, including water molecules (assigned to each chain using CCP4-Sortwater). At each catalytic Cys152 site, a 0.5:0.5 occupancy ...Details: Automated non-crystallographic restraints were used throughout, including water molecules (assigned to each chain using CCP4-Sortwater). At each catalytic Cys152 site, a 0.5:0.5 occupancy ratio mixture of Cys and Cys S-Sulfonic acid was initially modelled in Fo-Fc residual density. At each Cys152 site, occupancies for Cys and Cys S-Sulfonic acid were refined and constrained so that they sum up to 1.000 plus or minus 0.005. External secondary structure restraints to PDB ID 6YND were used.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2154
1459
-
RANDOM
Rwork
0.176
-
-
-
obs
0.1781
28210
71.3 %
-
Displacement parameters
Biso mean: 45.17 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.7249 Å2
0 Å2
-1.1874 Å2
2-
-
0.1549 Å2
0 Å2
3-
-
-
-1.8798 Å2
Refine analyze
Luzzati coordinate error obs: 0.34 Å
Refinement step
Cycle: LAST / Resolution: 2.621→86.1 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
10124
0
40
132
10296
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
10481
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.03
14282
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
3592
SINUSOIDAL
2
X-RAY DIFFRACTION
t_gen_planes
1775
HARMONIC
5
X-RAY DIFFRACTION
t_it
10397
HARMONIC
10
X-RAY DIFFRACTION
t_chiral_improper_torsion
1381
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
4
HARMONIC
1
X-RAY DIFFRACTION
t_ideal_dist_contact
7472
SEMIHARMONIC
4
X-RAY DIFFRACTION
t_omega_torsion
3.22
X-RAY DIFFRACTION
t_other_torsion
17.93
LS refinement shell
Resolution: 2.621→2.78 Å
Rfactor
Num. reflection
% reflection
Rfree
0.359
20
-
Rwork
0.2307
-
-
obs
-
-
8.82 %
+
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