Resolution: 1.9→65.22 Å / Num. obs: 23026 / % possible obs: 100 % / Observed criterion σ(I): 3.7 / Redundancy: 14.2 % / Biso Wilson estimate: 26.22 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 24.9
Reflection shell
Resolution: 1.9→1.95 Å / Redundancy: 14.6 % / Rmerge(I) obs: 0.75 / Mean I/σ(I) obs: 3.7 / % possible all: 100
-
Processing
Software
Name
Version
Classification
BUSTER
2.11.4
refinement
XDS
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.9→65.22 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.9308 / SU R Cruickshank DPI: 0.13 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.143 / SU Rfree Blow DPI: 0.137 / SU Rfree Cruickshank DPI: 0.13
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2374
1176
5.13 %
RANDOM
Rwork
0.1939
-
-
-
obs
0.196
22942
99.97 %
-
Displacement parameters
Biso mean: 31.83 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.6438 Å2
0 Å2
0 Å2
2-
-
1.6438 Å2
0 Å2
3-
-
-
-3.2877 Å2
Refine analyze
Luzzati coordinate error obs: 0.222 Å
Refinement step
Cycle: LAST / Resolution: 1.9→65.22 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1640
0
14
238
1892
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
1728
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.98
2347
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
549
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
32
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
277
HARMONIC
5
X-RAY DIFFRACTION
t_it
1728
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
2
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.61
X-RAY DIFFRACTION
t_other_torsion
15.99
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
232
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
2111
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.9→1.98 Å / Total num. of bins used: 12
Rfactor
Num. reflection
% reflection
Rfree
0.2695
129
4.73 %
Rwork
0.2315
2600
-
all
0.2333
2729
-
obs
-
-
99.97 %
+
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