Resolution: 2.05→31.71 Å / Cor.coef. Fo:Fc: 0.9489 / Cor.coef. Fo:Fc free: 0.9368 / SU R Cruickshank DPI: 0.662 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.199 / SU Rfree Blow DPI: 0.16 / SU Rfree Cruickshank DPI: 0.163 Details: THIS STRUCTURE MODEL WAS REFINED AND ADJUSTED USING 3KU2, A STRUCTURE MODEL OF THE SAME PROTEIN COMPLEXED WITH ANP, AS A TEMPLATE. THERE ARE GAPS IN THE PROTEIN CHAIN AND ALSO POORLY ...Details: THIS STRUCTURE MODEL WAS REFINED AND ADJUSTED USING 3KU2, A STRUCTURE MODEL OF THE SAME PROTEIN COMPLEXED WITH ANP, AS A TEMPLATE. THERE ARE GAPS IN THE PROTEIN CHAIN AND ALSO POORLY RESOLVED LOOPS WHICH ARE EASY TO MISINTERPRET. WHOEVER ANALYZES THE STRUCTURE NEEDS TO CONSIDER THE RISK OF OUT-OF-REGISTER ERRORS UNDER THESE CIRCUMSTANCES, AND IS RECOMMENDED TO REFER TO THE ELECTRON DENSITY MAP FOR MODEL CREDIBILITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2245
1377
4.94 %
RANDOM
Rwork
0.1986
-
-
-
obs
0.1999
27872
98.42 %
-
Displacement parameters
Biso mean: 66.49 Å2
Baniso -1
Baniso -2
Baniso -3
1-
5.5638 Å2
0 Å2
1.0551 Å2
2-
-
4.4809 Å2
0 Å2
3-
-
-
-10.0447 Å2
Refine analyze
Luzzati coordinate error obs: 0.292 Å
Refinement step
Cycle: LAST / Resolution: 2.05→31.71 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3334
0
23
113
3470
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
6577
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.86
11829
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1455
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
80
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
1023
HARMONIC
5
X-RAY DIFFRACTION
t_it
6577
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.56
X-RAY DIFFRACTION
t_other_torsion
14.95
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
460
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
7029
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.05→2.13 Å / Total num. of bins used: 14
Rfactor
Num. reflection
% reflection
Rfree
0.2225
132
4.65 %
Rwork
0.2231
2706
-
all
0.2231
2838
-
obs
-
-
94.93 %
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
4.2646
1.1332
-0.3067
4.1582
0.8226
3.8609
-0.0816
-0.1389
0.2735
0.1693
0.0619
-0.1639
-0.2528
0.1239
0.0197
-0.079
-0.0387
-0.0797
-0.1919
0.0809
0.0288
3.6755
-9.6241
41.722
2
1.5802
0.118
0.4542
2.839
-2.1536
3.3322
-0.028
0.012
-0.259
-0.0575
-0.1595
-0.2423
0.2263
0.151
0.1875
-0.1908
0.0203
0.0521
-0.2161
0.0331
0.0349
-3.5492
-7.8138
25.9614
3
1.9509
0.1436
0.8077
1.7146
-0.4513
2.1765
-0.1006
0.373
-0.1129
-0.3386
0.0021
0.0327
0.2066
0.1824
0.0985
-0.1669
0.0436
0.0728
-0.1223
0.0001
-0.1153
-1.016
1.6695
13.3722
4
2.7248
-1.4777
-0.0267
0
1.2083
4.644
0.1122
-0.0405
0.245
0.2766
-0.1206
-0.1845
-0.1946
0.0086
0.0085
0.3582
-0.1561
-0.0875
-0.2768
-0.036
-0.2327
21.8557
6.8921
51.4712
5
7.0171
-2.0423
-2.2805
3.8797
1.1014
3.8767
0.1283
0.0326
0.361
0.1044
0.1212
0.0687
-0.2922
-0.2381
-0.2495
-0.1695
0.0337
0.0056
-0.1031
0.0897
-0.021
18.3438
15.5913
21.5737
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
{ A|44 - 75 }
2
X-RAY DIFFRACTION
2
{ A|76 - 213 }
3
X-RAY DIFFRACTION
3
{ A|214 - 364 }
4
X-RAY DIFFRACTION
4
{ A|366 - 440 }
5
X-RAY DIFFRACTION
5
{ A|441 - 507 }
+
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