Method to determine structure: MOLECULAR REPLACEMENT Starting model: The crystal structure of the same protein in the complex with avibactam which will be deposited Resolution: 1.8→49.28 Å / Cross valid method: FREE R-VALUE / σ(F): 1.23 / Phase error: 24.2283 Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
Rfactor
Num. reflection
% reflection
Rfree
0.2243
1107
4.83 %
Rwork
0.1775
21833
-
obs
0.1829
22940
99.99 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 15.62 Å2
Refinement step
Cycle: LAST / Resolution: 1.8→49.28 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2029
0
0
131
2160
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.0027
2083
X-RAY DIFFRACTION
f_angle_d
0.5802
2811
X-RAY DIFFRACTION
f_chiral_restr
0.0453
294
X-RAY DIFFRACTION
f_plane_restr
0.0038
358
X-RAY DIFFRACTION
f_dihedral_angle_d
20.5763
774
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.8-1.88
0.2253
135
0.2172
2667
X-RAY DIFFRACTION
95.11
1.88-1.98
0.1937
115
0.2023
2721
X-RAY DIFFRACTION
95.94
1.98-2.11
0.2323
128
0.1817
2686
X-RAY DIFFRACTION
95.45
2.11-2.27
0.2221
153
0.1723
2674
X-RAY DIFFRACTION
94.59
2.27-2.5
0.2614
142
0.1737
2719
X-RAY DIFFRACTION
95.04
2.5-2.86
0.2265
135
0.1785
2724
X-RAY DIFFRACTION
95.28
2.86-3.6
0.2365
124
0.1736
2778
X-RAY DIFFRACTION
95.73
3.6-49.28
0.2199
167
0.1756
2872
X-RAY DIFFRACTION
94.5
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
0.31128797072
0.122198526283
-0.0608224828179
0.12207890062
0.0212382466869
0.22893643935
-0.0106992954722
0.0326542991766
0.0154105075422
-0.0353471130968
0.00260104679301
0.0269233997131
-0.0203986034618
-0.0679064455971
0.00363575294143
0.0573108425947
0.00529060879733
-0.0065592427079
0.166539718768
0.00614585360937
0.0298067402415
-4.13635757606
2.98733448697
-12.7526965557
2
0.109862034789
-0.0536105043152
-0.0118073360859
0.20389695377
0.0564814169308
0.37398642985
-0.00652679466458
-0.00718783952278
-0.00244540583662
0.0086465793792
0.00506393188469
0.00038885997229
0.0276702423582
-0.0016356493092
-0.0102405443065
0.0463084093285
0.0150628131292
-0.000608051371397
0.186389299566
-0.00273637351715
0.0292678038851
16.8032911183
-0.0339526550471
-6.59141313366
3
0.152093870986
0.0732316724074
0.0665626524934
0.230625184756
0.0337161333207
0.287301576034
-0.00879310334448
-0.00165064357537
-0.000585933270884
0.00373290884731
0.0066338732648
-0.00557232690586
-0.00390471645683
0.013598260333
-0.0106784137498
0.0517090209628
0.0101219108358
-0.00482302578395
0.182762607628
-0.00541075659975
0.0276618373723
5.46581082385
-0.709480991788
-17.7553837413
4
0.448946596513
0.0918290250105
-0.412480012707
0.714595546279
-0.0741795542711
1.91604124718
-0.0108098409626
-0.0267960110546
-0.0244018412737
0.0326267807389
-0.0220461366595
-0.00261015134246
0.126995153475
0.0269180942975
0.0318412683238
0.0594067662133
0.00567198538843
0.00949884684802
0.151809891402
0.00819927901713
0.0346085355222
-5.69281581667
-6.39276611306
-13.8824808893
Refinement TLS group
Refine-ID: X-RAY DIFFRACTION / Auth asym-ID: A / Label asym-ID: A
ID
Refine TLS-ID
Selection details
Auth seq-ID
Label seq-ID
1
1
chain 'A' and (resid23through81 )
23 - 81
1 - 59
2
2
chain 'A' and (resid82through162 )
82 - 162
60 - 140
3
3
chain 'A' and (resid163through225 )
163 - 225
141 - 203
4
4
chain 'A' and (resid226through267 )
226 - 267
204 - 245
+
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