SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AC" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL. THE SHEETS PRESENTED AS "BC" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 8-STRANDED BARREL THIS IS REPRESENTED BY A 9-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Resolution: 2.2→47.44 Å / Cor.coef. Fo:Fc: 0.9422 / Cor.coef. Fo:Fc free: 0.9186 / SU R Cruickshank DPI: 0.151 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.153 / SU Rfree Blow DPI: 0.142 / SU Rfree Cruickshank DPI: 0.142 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2079
3429
5.05 %
RANDOM
Rwork
0.1733
-
-
-
obs
0.1751
67847
99.12 %
-
Displacement parameters
Biso mean: 40.22 Å2
Baniso -1
Baniso -2
Baniso -3
1-
3.4888 Å2
0 Å2
0 Å2
2-
-
3.4888 Å2
0 Å2
3-
-
-
-6.9776 Å2
Refine analyze
Luzzati coordinate error obs: 0.244 Å
Refinement step
Cycle: LAST / Resolution: 2.2→47.44 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5909
0
102
515
6526
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
6119
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.12
8286
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2120
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
140
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
898
HARMONIC
5
X-RAY DIFFRACTION
t_it
6119
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.02
X-RAY DIFFRACTION
t_other_torsion
17.25
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
795
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
7604
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.2→2.26 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2382
257
5.12 %
Rwork
0.2212
4763
-
all
0.2221
5020
-
obs
-
-
99.12 %
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
1.3037
0.3682
-0.1678
0.7999
-0.0582
0.3251
-0.0369
0.0778
0.0892
-0.0275
0.0342
-0.0666
-0.0611
0.0141
0.0027
-0.1427
-0.0113
-0.0162
-0.1501
-0.0086
0.1388
10.9994
24.7942
38.5287
2
0.6801
0.3195
-0.0667
1.4426
-0.2628
0.4112
0.0353
-0.0358
-0.0583
0.0874
-0.0438
0.0846
-0.0044
-0.0713
0.0085
-0.1651
-0.0141
-0.0129
-0.1426
-0.0161
0.1501
50.0227
63.8222
46.1175
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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