Monochromator: SI (111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8726 Å / Relative weight: 1
Reflection
Resolution: 2→46.94 Å / Num. obs: 17983 / % possible obs: 97.5 % / Observed criterion σ(I): 2.94 / Redundancy: 8.5 % / Biso Wilson estimate: 26.84 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 13.8
Reflection shell
Resolution: 2→2.12 Å / Redundancy: 8.01 % / Rmerge(I) obs: 0.79 / Mean I/σ(I) obs: 2.94 / % possible all: 79.1
-
Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE)
refinement
XDS
datareduction
Aimless
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: THE WILD TYPE S. ENTERICA HISA Resolution: 1.999→46.942 Å / SU ML: 0.24 / σ(F): 1.34 / Phase error: 24.02 / Stereochemistry target values: ML Details: RESIDUES 17-24, 174, 178-179 AND 245- 253 ARE DISORDERED
Rfactor
Num. reflection
% reflection
Rfree
0.2471
934
5.1 %
Rwork
0.1938
-
-
obs
0.1965
18195
98.82 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 34.57 Å2
Refinement step
Cycle: LAST / Resolution: 1.999→46.942 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1733
0
25
106
1864
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.009
1812
X-RAY DIFFRACTION
f_angle_d
1.137
2462
X-RAY DIFFRACTION
f_dihedral_angle_d
14.792
673
X-RAY DIFFRACTION
f_chiral_restr
0.045
293
X-RAY DIFFRACTION
f_plane_restr
0.006
316
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.999-2.1044
0.3169
149
0.2751
2353
X-RAY DIFFRACTION
98
2.1044-2.2363
0.296
138
0.2506
2433
X-RAY DIFFRACTION
100
2.2363-2.4089
0.2696
139
0.2212
2437
X-RAY DIFFRACTION
100
2.4089-2.6513
0.2571
122
0.226
2470
X-RAY DIFFRACTION
100
2.6513-3.0349
0.2652
146
0.2034
2435
X-RAY DIFFRACTION
99
3.0349-3.8234
0.2425
118
0.169
2515
X-RAY DIFFRACTION
99
3.8234-46.9552
0.1996
122
0.163
2618
X-RAY DIFFRACTION
97
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
0.1861
-0.0825
-0.0609
0.3662
0.2456
-0.0767
0.1763
-0.1611
-0.4087
-0.3537
-0.0008
0.7267
0.0594
-0.2243
0.0049
0.2238
0.0178
-0.0268
0.2567
-0.0163
0.3096
6.6969
31.7747
-8.1434
2
0.0045
0.0321
-0.0765
0.0172
0.0295
0.0358
-0.1441
-0.1503
0.9975
-0.4133
0.2863
-0.3098
0.0254
0.0476
0
0.5753
0.0173
-0.0864
0.5047
0.0662
0.8815
4.646
40.9688
-8.0503
3
0.864
0.7638
0.2301
1.3564
-0.253
0.8597
-0.0173
0.0995
0.3523
-0.1504
0.0231
0.2495
-0.103
-0.0324
0
0.2256
-0.0021
-0.0095
0.2052
0.0091
0.2353
5.7182
27.083
-12.5507
4
0.3685
-0.0258
0.1989
0.1699
-0.1419
0.3153
-0.034
-0.2077
-0.0716
0.0133
-0.1388
0.2517
0.0971
-0.4505
-0.0002
0.2309
-0.0077
0.0098
0.2954
-0.0773
0.226
-1.7872
16.6896
-9.3655
5
0.1335
0.1377
0.1808
-0.1063
0.1591
0.528
-0.1566
-0.0522
-0.4422
0.0643
0.1209
0.0025
0.117
0.0717
-0.0003
0.2237
-0.0156
0.0588
0.2022
-0.0185
0.2455
-1.5382
13.3317
0.1553
6
0.8191
0.3015
-0.2809
0.3387
0.2347
0.1828
-0.0504
0.3481
0.319
0.1041
0.1203
0.4074
-0.11
0.1951
0.0144
0.2443
0.0144
-0.0001
0.223
-0.0007
0.2467
-1.5091
26.8489
14.093
7
0.4067
-0.0319
0.1633
0.3192
-0.1786
0.2634
-0.0849
-0.1248
-0.1456
-0.0921
0.0711
0.082
0.0419
0.039
0
0.2078
0.0171
0.0447
0.204
0.0111
0.2134
4.628
16.5443
8.6463
8
-0.0076
-0.0073
0.0407
-0.0176
-0.094
-0.0587
1.0233
0.125
0.0888
0.2456
0.2033
0.3992
-0.5663
-0.7462
0
0.7227
0.2314
0.1942
0.4147
0.0409
0.6203
11.2484
33.9483
8.9083
9
1.0835
-0.5427
-0.5105
0.7461
-0.2943
0.6387
0.0225
-0.3247
-0.0584
0.3239
0.0009
-0.008
-0.2564
0.3312
0.029
0.2974
-0.0612
-0.0255
0.2675
-0.0049
0.1854
16.0034
24.3428
8.8458
10
0.6356
0.5414
0.4671
0.5248
0.1812
0.3466
0.1762
-0.0841
-0.1023
0.1352
-0.2335
0.1437
-0.1109
0.0894
-0.0067
0.2141
-0.0357
0.0354
0.1768
0.0162
0.2412
19.4224
32.0353
-2.0752
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAINAANDRESID1:14)
2
X-RAY DIFFRACTION
2
(CHAINAANDRESID15:29)
3
X-RAY DIFFRACTION
3
(CHAINAANDRESID30:81)
4
X-RAY DIFFRACTION
4
(CHAINAANDRESID82:99)
5
X-RAY DIFFRACTION
5
(CHAINAANDRESID100:127)
6
X-RAY DIFFRACTION
6
(CHAINAANDRESID128:151)
7
X-RAY DIFFRACTION
7
(CHAINAANDRESID152:174)
8
X-RAY DIFFRACTION
8
(CHAINAANDRESID175:184)
9
X-RAY DIFFRACTION
9
(CHAINAANDRESID185:219)
10
X-RAY DIFFRACTION
10
(CHAINAANDRESID220:244)
+
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