Mass: 18813.592 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: The GLU5 should be re-indexed as GLU152. Thank you very much! Source: (gene. exp.) Epilithonimonas lactis (bacteria) / Gene: IO89_10965 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A085BE66
Resolution: 2.568→23.873 Å / Cor.coef. Fo:Fc: 0.935 / Cor.coef. Fo:Fc free: 0.903 / SU B: 9.867 / SU ML: 0.207 / Cross valid method: THROUGHOUT / ESU R: 0.873 / ESU R Free: 0.311 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Rfree
0.244
290
4.908 %
Rwork
0.2073
5619
-
all
0.209
-
-
obs
-
5909
93.158 %
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parameters
Biso mean: 40.987 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.101 Å2
-0.05 Å2
-0 Å2
2-
-
-0.101 Å2
0 Å2
3-
-
-
0.326 Å2
Refinement step
Cycle: LAST / Resolution: 2.568→23.873 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1235
0
0
41
1276
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.013
1254
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.017
1235
X-RAY DIFFRACTION
r_angle_refined_deg
1.406
1.641
1692
X-RAY DIFFRACTION
r_angle_other_deg
1.189
1.583
2849
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
7.543
5
151
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
41.274
24.677
62
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
19.293
15
241
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
24.323
15
4
X-RAY DIFFRACTION
r_chiral_restr
0.058
0.2
172
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1390
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
266
X-RAY DIFFRACTION
r_nbd_refined
0.207
0.2
239
X-RAY DIFFRACTION
r_symmetry_nbd_other
0.206
0.2
1086
X-RAY DIFFRACTION
r_nbtor_refined
0.166
0.2
590
X-RAY DIFFRACTION
r_symmetry_nbtor_other
0.08
0.2
627
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.182
0.2
30
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_other
0.132
0.2
2
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.183
0.2
6
X-RAY DIFFRACTION
r_nbd_other
0.201
0.2
42
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.24
0.2
4
X-RAY DIFFRACTION
r_mcbond_it
4.079
3.94
610
X-RAY DIFFRACTION
r_mcbond_other
4.073
3.938
609
X-RAY DIFFRACTION
r_mcangle_it
6.497
5.882
759
X-RAY DIFFRACTION
r_mcangle_other
6.494
5.884
760
X-RAY DIFFRACTION
r_scbond_it
4.451
4.621
644
X-RAY DIFFRACTION
r_scbond_other
4.447
4.621
641
X-RAY DIFFRACTION
r_scangle_it
7.434
6.672
933
X-RAY DIFFRACTION
r_scangle_other
7.432
6.671
932
X-RAY DIFFRACTION
r_lrange_it
10.655
44.68
1325
X-RAY DIFFRACTION
r_lrange_other
10.653
44.696
1326
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.568-2.634
0.432
7
0.307
218
X-RAY DIFFRACTION
50.1114
2.634-2.706
0.237
13
0.276
284
X-RAY DIFFRACTION
66.7416
2.706-2.784
0.198
17
0.276
367
X-RAY DIFFRACTION
94.1176
2.784-2.869
0.334
21
0.264
387
X-RAY DIFFRACTION
96.4539
2.869-2.962
0.369
26
0.235
373
X-RAY DIFFRACTION
100
2.962-3.065
0.392
16
0.218
370
X-RAY DIFFRACTION
100
3.065-3.179
0.194
20
0.248
373
X-RAY DIFFRACTION
100
3.179-3.308
0.24
24
0.188
334
X-RAY DIFFRACTION
100
3.308-3.453
0.127
12
0.207
331
X-RAY DIFFRACTION
100
3.453-3.619
0.228
13
0.188
336
X-RAY DIFFRACTION
100
3.619-3.811
0.289
14
0.169
313
X-RAY DIFFRACTION
99.6951
3.811-4.039
0.232
18
0.177
282
X-RAY DIFFRACTION
99.3378
4.039-4.312
0.205
19
0.157
275
X-RAY DIFFRACTION
99.661
4.312-4.649
0.124
13
0.164
262
X-RAY DIFFRACTION
99.6377
4.649-5.081
0.243
19
0.186
244
X-RAY DIFFRACTION
100
5.081-5.66
0.226
11
0.251
230
X-RAY DIFFRACTION
100
5.66-6.498
0.295
9
0.26
202
X-RAY DIFFRACTION
99.5283
6.498-7.866
0.71
7
0.236
186
X-RAY DIFFRACTION
99.4845
7.866-10.761
0.226
8
0.18
149
X-RAY DIFFRACTION
99.3671
10.761-23.873
0.068
3
0.23
103
X-RAY DIFFRACTION
92.1739
+
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