- PDB-7yol: Crystal structure of tetra mutant (D67E, A68P, L98I, A301S) of O-... -
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Basic information
Entry
Database: PDB / ID: 7yol
Title
Crystal structure of tetra mutant (D67E, A68P, L98I, A301S) of O-acetylserine sulfhydrylase from Haemophilus influenzae in complex with high-affinity inhibitory peptide of serine acetyltransferase from Haemophilus influenzae at 2.4 A
Journal: To Be Published Title: Crystal structure of tetra mutant (D67E, A68P, L98I, A301S) of O-acetylserine sulfhydrylase from Haemophilus influenzae in complex with high-affinity inhibitory peptide from serine ...Title: Crystal structure of tetra mutant (D67E, A68P, L98I, A301S) of O-acetylserine sulfhydrylase from Haemophilus influenzae in complex with high-affinity inhibitory peptide from serine acetyltransferase of Haemophilus influenzae at 2.4 A Authors: Kumar, N. / Rahisuddin, R. / Saini, N. / Singh, A.K.
Resolution: 2.4→42.33 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.94 / SU B: 6.489 / SU ML: 0.153 / Cross valid method: FREE R-VALUE / ESU R: 0.579 / ESU R Free: 0.227 Details: Hydrogens have been used if present in the input file
Rfactor
Num. reflection
% reflection
Rfree
0.1968
584
5.141 %
Rwork
0.1679
10775
-
all
0.169
-
-
obs
-
11361
99.965 %
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: 29.251 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-1.757 Å2
-0 Å2
0 Å2
2-
-
-1.757 Å2
0 Å2
3-
-
-
3.513 Å2
Refinement step
Cycle: LAST / Resolution: 2.4→42.33 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2335
0
0
58
2393
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.008
0.012
2370
X-RAY DIFFRACTION
r_angle_refined_deg
1.559
1.633
3212
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.187
5
310
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.939
22.424
99
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.747
15
409
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
15.996
15
14
X-RAY DIFFRACTION
r_chiral_restr
0.112
0.2
328
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1730
X-RAY DIFFRACTION
r_nbd_refined
0.212
0.2
1089
X-RAY DIFFRACTION
r_nbtor_refined
0.303
0.2
1654
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.14
0.2
107
X-RAY DIFFRACTION
r_symmetry_nbd_refined
0.152
0.2
37
X-RAY DIFFRACTION
r_symmetry_xyhbond_nbd_refined
0.174
0.2
11
X-RAY DIFFRACTION
r_mcbond_it
2.318
2.802
1246
X-RAY DIFFRACTION
r_mcangle_it
3.518
4.184
1554
X-RAY DIFFRACTION
r_scbond_it
3.513
3.046
1124
X-RAY DIFFRACTION
r_scangle_it
5.044
4.394
1658
X-RAY DIFFRACTION
r_lrange_it
7.272
52.064
10262
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.5-2.53
0.263
44
0.188
768
X-RAY DIFFRACTION
100
2.53-2.603
0.229
51
0.181
733
X-RAY DIFFRACTION
100
2.603-2.683
0.199
43
0.173
752
X-RAY DIFFRACTION
100
2.683-2.771
0.191
32
0.165
680
X-RAY DIFFRACTION
100
2.771-2.868
0.276
27
0.177
702
X-RAY DIFFRACTION
100
2.868-2.976
0.172
27
0.177
662
X-RAY DIFFRACTION
100
2.976-3.097
0.222
40
0.173
636
X-RAY DIFFRACTION
100
3.097-3.235
0.273
29
0.18
617
X-RAY DIFFRACTION
100
3.235-3.393
0.204
40
0.169
566
X-RAY DIFFRACTION
100
3.393-3.576
0.203
27
0.165
563
X-RAY DIFFRACTION
99.8308
3.576-3.792
0.196
27
0.161
530
X-RAY DIFFRACTION
100
3.792-4.053
0.16
31
0.153
498
X-RAY DIFFRACTION
100
4.053-4.377
0.158
25
0.146
456
X-RAY DIFFRACTION
100
4.377-4.793
0.188
29
0.144
420
X-RAY DIFFRACTION
99.7778
4.793-5.357
0.165
24
0.166
387
X-RAY DIFFRACTION
100
5.357-6.181
0.219
11
0.19
358
X-RAY DIFFRACTION
100
6.181-7.559
0.145
4
0.212
310
X-RAY DIFFRACTION
100
7.559-10.641
0.141
19
0.128
222
X-RAY DIFFRACTION
100
10.641-41.3
0.137
3
0.161
142
X-RAY DIFFRACTION
99.3151
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