Resolution: 2.85→30.52 Å / Cor.coef. Fo:Fc: 0.9144 / Cor.coef. Fo:Fc free: 0.8869 / SU R Cruickshank DPI: 0.645 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.584 / SU Rfree Blow DPI: 0.307 / SU Rfree Cruickshank DPI: 0.318 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2444
1101
5.15 %
RANDOM
Rwork
0.2021
-
-
-
obs
0.2042
21397
99.97 %
-
Displacement parameters
Biso mean: 75 Å2
Baniso -1
Baniso -2
Baniso -3
1-
7.47 Å2
0 Å2
0 Å2
2-
-
7.47 Å2
0 Å2
3-
-
-
-14.94 Å2
Refine analyze
Luzzati coordinate error obs: 0.393 Å
Refinement step
Cycle: LAST / Resolution: 2.85→30.52 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4239
0
186
30
4455
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
4506
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.06
6084
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
2145
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
81
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
659
HARMONIC
5
X-RAY DIFFRACTION
t_it
4506
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.47
X-RAY DIFFRACTION
t_other_torsion
3.23
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
608
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
5197
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.85→2.99 Å / Total num. of bins used: 11
Rfactor
Num. reflection
% reflection
Rfree
0.244
157
5.56 %
Rwork
0.2178
2667
-
all
0.2194
2824
-
obs
-
-
99.97 %
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
0.9666
-0.908
0.1011
3.4144
0.6137
0.1892
0.1483
0.1089
0.0158
-0.169
0.112
0.1933
0.1074
-0.1986
-0.2603
-0.0372
0.075
0.096
-0.1679
0.0689
0.0779
-64.0668
76.8657
7.9985
2
-0.336
0.4394
-0.0117
1.3898
-0.8709
0
0.1591
0.1099
-0.0674
-0.171
0.0028
0.2783
0.0405
-0.1442
-0.1618
0.1056
0.0953
-0.0057
-0.1843
0.0529
0.0356
-48.7883
60.1393
-0.5699
3
1.8459
-2.8727
1.321
4.4136
-1.1782
0.676
0.2619
0.1573
0.043
-0.407
-0.1715
-0.1186
-0.2505
-0.1105
-0.0904
-0.0774
0.2068
0.0246
-0.0401
0.02
-0.037
-15.3942
62.2897
0.3814
4
0.5167
-0.3719
-0.0337
3.1973
-0.6338
0
0.0317
0.0814
-0.0117
0.0395
-0.0014
0.0385
-0.0716
-0.052
-0.0303
0.0175
0.1076
-0.0087
-0.1301
-0.0001
-0.1516
-42.1794
50.4873
-3.0227
5
2.2343
-0.4636
-0.4587
2.9557
1.0898
6.395
-0.0257
-0.3165
-0.264
0.3395
0.1136
-0.2245
-0.0132
0.6313
-0.0878
-0.2506
-0.0002
-0.0821
-0.2582
0.0717
-0.0204
-31.5712
16.662
13.415
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAIN A AND RESSEQ 153 - 232
2
X-RAY DIFFRACTION
2
CHAIN A AND RESSEQ 233 - 331
3
X-RAY DIFFRACTION
3
CHAIN A AND RESSEQ 332 - 397
4
X-RAY DIFFRACTION
4
CHAIN A AND RESSEQ 398 - 528
5
X-RAY DIFFRACTION
5
CHAIN A AND RESSEQ 529 - 722
+
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