Resolution: 1.98→37.86 Å / Cor.coef. Fo:Fc: 0.9658 / Cor.coef. Fo:Fc free: 0.9585 / SU R Cruickshank DPI: 0.094 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.1 / SU Rfree Blow DPI: 0.094 / SU Rfree Cruickshank DPI: 0.089 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=5099. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=NA. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=5099. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=1.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1808
4014
4.91 %
RANDOM
Rwork
0.1643
-
-
-
obs
0.1651
81695
99.91 %
-
Displacement parameters
Biso mean: 44.78 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.9823 Å2
0 Å2
0 Å2
2-
-
2.6788 Å2
0 Å2
3-
-
-
-0.6965 Å2
Refine analyze
Luzzati coordinate error obs: 0.228 Å
Refinement step
Cycle: LAST / Resolution: 1.98→37.86 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4372
0
41
667
5080
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
4530
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.98
6163
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1489
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
99
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
699
HARMONIC
5
X-RAY DIFFRACTION
t_it
4530
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
4.07
X-RAY DIFFRACTION
t_other_torsion
14.35
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
560
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
5536
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.98→2.03 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.195
280
4.72 %
Rwork
0.1867
5650
-
all
0.1871
5930
-
obs
-
-
99.91 %
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
1.0573
-0.1452
0.0306
1.4434
-0.2705
0.8453
-0.0227
0.072
-0.0442
0.0446
0.0271
0.1306
0.1298
-0.1063
-0.0045
0.0008
-0.0172
0.0563
-0.0727
0.0254
-0.0688
-3.2189
-9.6266
38.5897
2
1.3725
-0.1586
-0.0315
0.896
0.032
1.0855
0.0178
0.0577
0.1427
0.0237
-0.0343
-0.05
-0.0924
0.0343
0.0166
-0.0652
-0.0142
0.0123
-0.0112
0.0892
-0.0559
10.0765
15.8256
12.0448
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
+
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