BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 ... BIOMOLECULE: 1 THIS ENTRY CONTAINS THE CRYSTALLOGRAPHIC ASYMMETRIC UNIT WHICH CONSISTS OF 1 CHAIN(S). AUTHORS STATE THAT THE BIOLOGICAL UNIT OF THIS PROTEIN IS UNKNOWN.
Remark 999
SEQUENCE AUTHORS STATE THAT THERE IS AN UNINTENDED MUTATION AT SEQUENCE POSITION 7.
Resolution: 1.78→22 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.94 / WRfactor Rfree: 0.205 / WRfactor Rwork: 0.16 / SU B: 2.668 / SU ML: 0.085 / ESU R: 0.127 / ESU R Free: 0.124 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. Coot,arp/warp,molprobity programs were also used in refinement.
Rfactor
Num. reflection
% reflection
Rfree
0.2159
1341
5.056 %
Rwork
0.1704
-
-
all
0.173
-
-
obs
-
26522
99.936 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 17.838 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.669 Å2
0 Å2
-0.417 Å2
2-
-
-0.837 Å2
0 Å2
3-
-
-
0.035 Å2
Refinement step
Cycle: LAST / Resolution: 1.78→22 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2397
0
3
134
2534
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
2459
X-RAY DIFFRACTION
r_bond_other_d
0.002
0.02
1657
X-RAY DIFFRACTION
r_angle_refined_deg
1.372
1.956
3336
X-RAY DIFFRACTION
r_angle_other_deg
0.921
3
4029
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.42
5
301
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
34.623
24.017
117
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.639
15
417
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
12.203
15
13
X-RAY DIFFRACTION
r_chiral_restr
0.089
0.2
367
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.02
2743
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
527
X-RAY DIFFRACTION
r_nbd_refined
0.209
0.2
395
X-RAY DIFFRACTION
r_nbd_other
0.195
0.2
1674
X-RAY DIFFRACTION
r_nbtor_refined
0.177
0.2
1166
X-RAY DIFFRACTION
r_nbtor_other
0.084
0.2
1221
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.117
0.2
96
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.163
0.2
16
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.237
0.2
42
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.249
0.2
14
X-RAY DIFFRACTION
r_mcbond_it
2.52
2
1646
X-RAY DIFFRACTION
r_mcbond_other
0.739
2
603
X-RAY DIFFRACTION
r_mcangle_it
3.138
3
2398
X-RAY DIFFRACTION
r_scbond_it
2.683
2
1092
X-RAY DIFFRACTION
r_scangle_it
3.715
3
934
LS refinement shell
Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Rfactor all
Num. reflection all
% reflection obs (%)
1.78-1.826
0.424
89
0.292
1839
0.298
1934
99.69
1.826-1.876
0.34
81
0.249
1829
0.253
1910
100
1.876-1.93
0.291
91
0.219
1693
0.222
1784
100
1.93-1.988
0.2
90
0.184
1710
0.185
1802
99.889
1.988-2.053
0.247
95
0.167
1647
0.171
1742
100
2.053-2.125
0.225
65
0.158
1606
0.16
1672
99.94
2.125-2.204
0.223
85
0.161
1541
0.164
1626
100
2.204-2.293
0.249
75
0.158
1468
0.162
1543
100
2.293-2.394
0.167
76
0.161
1423
0.162
1501
99.867
2.394-2.509
0.197
66
0.171
1381
0.172
1449
99.862
2.509-2.643
0.196
73
0.169
1312
0.17
1385
100
2.643-2.801
0.217
61
0.168
1228
0.171
1289
100
2.801-2.991
0.227
54
0.17
1146
0.173
1201
99.917
2.991-3.225
0.239
65
0.168
1089
0.173
1154
100
3.225-3.526
0.194
58
0.163
974
0.165
1032
100
3.526-3.929
0.182
48
0.151
922
0.152
971
99.897
3.929-4.513
0.145
58
0.139
802
0.139
861
99.884
4.513-5.47
0.157
46
0.139
682
0.14
729
99.863
5.47-7.507
0.295
43
0.226
551
0.231
594
100
7.507-22
0.319
22
0.194
338
0.201
360
100
+
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