Resolution: 1.97→18.01 Å / Cor.coef. Fo:Fc: 0.9198 / Cor.coef. Fo:Fc free: 0.8681 / SU R Cruickshank DPI: 0.182 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.205 / SU Rfree Blow DPI: 0.185 / SU Rfree Cruickshank DPI: 0.175 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2826
782
5 %
RANDOM
Rwork
0.2293
-
-
-
obs
0.2318
15636
99.8 %
-
Displacement parameters
Biso mean: 38.12 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.8351 Å2
0 Å2
0 Å2
2-
-
-1.4374 Å2
0 Å2
3-
-
-
0.6023 Å2
Refinement step
Cycle: LAST / Resolution: 1.97→18.01 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1305
0
0
224
1529
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
1338
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.17
1824
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
452
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
39
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
195
HARMONIC
5
X-RAY DIFFRACTION
t_it
1338
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.65
X-RAY DIFFRACTION
t_other_torsion
18.89
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
189
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
1704
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.97→2.11 Å / Total num. of bins used: 8
Rfactor
Num. reflection
% reflection
Rfree
0.238
126
4.51 %
Rwork
0.2113
2665
-
all
0.2124
2791
-
obs
-
-
99.8 %
Refinement TLS params.
Method: refined / Origin x: -9.8679 Å / Origin y: -10.6057 Å / Origin z: 11.791 Å
11
12
13
21
22
23
31
32
33
T
-0.215 Å2
0.0136 Å2
0.0079 Å2
-
-0.2567 Å2
0.0625 Å2
-
-
0.3702 Å2
L
2.2881 °2
-0.5015 °2
-0.1379 °2
-
2.29 °2
0.44 °2
-
-
0.7236 °2
S
-0.0669 Å °
-0.4192 Å °
-0.2997 Å °
0.4262 Å °
0.0401 Å °
0.0851 Å °
0.1269 Å °
0.057 Å °
0.0267 Å °
Refinement TLS group
Selection details: CHAIN A
+
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