Resolution: 2.3→30.49 Å / Cor.coef. Fo:Fc: 0.8981 / Cor.coef. Fo:Fc free: 0.8601 / SU R Cruickshank DPI: 0.268 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.261 / SU Rfree Blow DPI: 0.21 / SU Rfree Cruickshank DPI: 0.215 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2459
1621
4.95 %
RANDOM
Rwork
0.1982
-
-
-
obs
0.2005
32748
99.95 %
-
Displacement parameters
Biso mean: 44.84 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.6529 Å2
0 Å2
0 Å2
2-
-
-14.9693 Å2
0 Å2
3-
-
-
15.6222 Å2
Refinement step
Cycle: LAST / Resolution: 2.3→30.49 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4585
0
104
51
4740
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
4826
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.15
6557
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1569
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
90
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
693
HARMONIC
5
X-RAY DIFFRACTION
t_it
4826
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.56
X-RAY DIFFRACTION
t_other_torsion
17.99
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
640
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
5421
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.3→2.38 Å / Total num. of bins used: 16
Rfactor
Num. reflection
% reflection
Rfree
0.2724
158
5.35 %
Rwork
0.2202
2798
-
all
0.223
2956
-
obs
-
-
99.95 %
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
1.4797
-0.2144
-0.3595
3.1201
1.0752
1.3574
0.0483
0.1127
0.0374
-0.2179
-0.1548
0.6035
-0.0104
-0.132
0.1065
-0.1736
0.0098
-0.0489
-0.1767
-0.0464
0.1955
-19.5357
11.1773
15.7627
2
1.1833
-0.8204
0.4991
2.4388
0.8651
0.1297
-0.0007
-0.0519
0.0495
0.183
-0.1073
-0.0155
0.1245
0.1033
0.108
-0.0815
-0.0384
-0.0147
-0.1161
-0.0347
0.1939
-5.3547
13.7178
22.9378
3
3.1239
1.3105
0.4186
2.0539
0.2895
0.62
-0.1081
0.7297
-0.3275
-0.405
0.1246
-0.2724
0.0308
0.1552
-0.0166
-0.0681
0.0511
0.1158
-0.0964
-0.0523
0.0077
14.1901
14.6139
0.4722
4
0.0144
1.606
2.2867
1.4851
-0.2261
0.5533
-0.0117
0.1561
-0.0145
-0.2013
0.0607
0.0181
-0.0722
0.0138
-0.049
-0.0146
0.1055
0.0305
-0.0637
0.0312
0.0623
3.104
25.8046
3.0503
5
0.9581
0.4364
-0.3707
0.7842
-0.1194
1.2206
0.0274
-0.2396
0.2902
-0.0024
-0.0195
0.048
-0.1094
-0.029
-0.0079
-0.1752
-0.0142
0.0261
-0.0797
-0.1634
0.1783
-12.3068
30.7076
34.8995
6
2.8555
1.0312
-1.3774
1.7196
-0.0611
2.4796
0.2682
-0.1039
0.7082
0.0761
-0.082
0.2146
-0.3077
0.3311
-0.1863
-0.1307
-0.0443
0.1387
-0.2149
-0.0107
0.1993
17.2555
39.2733
14.242
7
0.8393
-2.2137
0.6511
0
2.063
2.5488
-0.0129
-0.0641
0.0915
-0.1907
-0.1078
-0.0478
0.0138
0.0773
0.1207
-0.046
0.0145
0.0442
-0.1255
-0.0199
0.1549
11.391
25.0535
20.2803
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINA
2
X-RAY DIFFRACTION
2
CHAINB
3
X-RAY DIFFRACTION
3
CHAINC
4
X-RAY DIFFRACTION
4
CHAIND
5
X-RAY DIFFRACTION
5
CHAINE
6
X-RAY DIFFRACTION
6
CHAING
7
X-RAY DIFFRACTION
7
CHAINH
+
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