Method to determine structure: SAD / Resolution: 2.3→48.19 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.927 / SU R Cruickshank DPI: 0.215 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.218 / SU Rfree Blow DPI: 0.181 / SU Rfree Cruickshank DPI: 0.182
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.229
2885
6.3 %
RANDOM
Rwork
0.196
-
-
-
obs
0.198
45826
99.3 %
-
Displacement parameters
Biso mean: 63.45 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.3392 Å2
0 Å2
0 Å2
2-
-
-0.3392 Å2
0 Å2
3-
-
-
0.6784 Å2
Refine analyze
Luzzati coordinate error obs: 0.29 Å
Refinement step
Cycle: 1 / Resolution: 2.3→48.19 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5146
0
63
250
5459
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
5295
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.08
7203
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1851
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
X-RAY DIFFRACTION
t_gen_planes
931
HARMONIC
5
X-RAY DIFFRACTION
t_it
5295
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.89
X-RAY DIFFRACTION
t_other_torsion
17.44
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
716
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
6058
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.3→2.31 Å / Total num. of bins used: 50
Rfactor
Num. reflection
% reflection
Rfree
0.2453
-
6.43 %
Rwork
0.2225
858
-
all
0.224
917
-
obs
-
-
100 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
1.1127
0.3008
0.0076
1.9092
0.6273
1.4059
-0.0235
-0.068
0.0349
0.0789
-0.0192
0.0537
-0.047
0.0732
0.0427
-0.1534
-0.0244
-0.0046
-0.0708
0.0119
-0.1341
85.0529
41.1362
13.2094
2
1.2928
-0.1411
-0.0927
1.8279
0.3478
0.8975
-0.0241
0.0042
0.0633
-0.1818
0.0042
-0.1012
-0.0392
-0.0568
0.02
-0.1045
0.0305
0.0245
-0.0569
-0.005
-0.1873
59.9125
40.841
20.3897
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|* }
2
X-RAY DIFFRACTION
2
{ B|* }
+
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