Mass: 18.015 Da / Num. of mol.: 308 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THE 3 N-TERMINAL RESIDUES OF CHAIN A REMAIN FROM THE PURIFICATION TAG THE N-TERMINAL 28 RESIDUES OF ...THE 3 N-TERMINAL RESIDUES OF CHAIN A REMAIN FROM THE PURIFICATION TAG THE N-TERMINAL 28 RESIDUES OF CHAIN B CORRESPOND TO THE HIS-TAG AND TEV SITE.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.9 Å3/Da / Density % sol: 58 % Description: MOLECULAR REPLACEMENT PHASES WERE USED FOR AU-SITE IDENTIFICATION
Resolution: 1.85→49.21 Å / SU ML: 0.19 / σ(F): 1.35 / Phase error: 23.58 / Stereochemistry target values: ML Details: THE FOLLOWING RESIDUES WERE DISORDERED, CHAIN B 538, 560-563, 646-656. THE FOLLOWING RESIDUES WERE TRUNCATED AT CB, CHAIN A 316, 318, 321, CHAIN B 564. THE FOLLOWING RESIDUES WERE REFINED ...Details: THE FOLLOWING RESIDUES WERE DISORDERED, CHAIN B 538, 560-563, 646-656. THE FOLLOWING RESIDUES WERE TRUNCATED AT CB, CHAIN A 316, 318, 321, CHAIN B 564. THE FOLLOWING RESIDUES WERE REFINED WITH DOUBLE CONFORMATIONS CHAIN A 11, 23, 85, 122, 131, 133, 134, 184, CHAIN B 603, 617, 635.
Rfactor
Num. reflection
% reflection
Rfree
0.1967
2431
5.1 %
Rwork
0.1675
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-
obs
0.169
48015
99.54 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 38.9 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→49.21 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3370
0
23
308
3701
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.007
3534
X-RAY DIFFRACTION
f_angle_d
1.055
4807
X-RAY DIFFRACTION
f_dihedral_angle_d
13.722
1314
X-RAY DIFFRACTION
f_chiral_restr
0.041
533
X-RAY DIFFRACTION
f_plane_restr
0.005
619
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
1.8508-1.8886
0.2802
145
0.3034
2524
X-RAY DIFFRACTION
96
1.8886-1.9296
0.3062
137
0.2677
2650
X-RAY DIFFRACTION
99
1.9296-1.9745
0.2943
143
0.23
2654
X-RAY DIFFRACTION
100
1.9745-2.0239
0.2532
127
0.2066
2636
X-RAY DIFFRACTION
100
2.0239-2.0786
0.2394
137
0.1949
2683
X-RAY DIFFRACTION
100
2.0786-2.1398
0.2068
148
0.1758
2644
X-RAY DIFFRACTION
100
2.1398-2.2089
0.2082
134
0.1715
2685
X-RAY DIFFRACTION
100
2.2089-2.2878
0.2227
162
0.1756
2642
X-RAY DIFFRACTION
100
2.2878-2.3794
0.1934
155
0.1665
2664
X-RAY DIFFRACTION
100
2.3794-2.4877
0.2364
122
0.1713
2699
X-RAY DIFFRACTION
100
2.4877-2.6188
0.2215
127
0.1789
2703
X-RAY DIFFRACTION
100
2.6188-2.7829
0.2294
142
0.1799
2710
X-RAY DIFFRACTION
100
2.7829-2.9978
0.1941
145
0.1819
2680
X-RAY DIFFRACTION
100
2.9978-3.2994
0.2119
151
0.1734
2697
X-RAY DIFFRACTION
100
3.2994-3.7766
0.179
148
0.1576
2717
X-RAY DIFFRACTION
100
3.7766-4.7576
0.1505
152
0.1362
2737
X-RAY DIFFRACTION
100
4.7576-49.2251
0.1761
156
0.1483
2859
X-RAY DIFFRACTION
99
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
1.2298
-0.3337
-0.5677
2.1366
0.0142
1.9241
0.0555
0.161
-0.1269
-0.3868
-0.1072
0.0325
-0.1722
-0.1331
-0.017
0.2457
0.0079
-0.0411
0.1399
-0.0513
0.1404
1.2306
62.8157
-6.092
2
1.2594
0.0123
0.6685
0.8763
-0.6172
1.5969
-0.0472
-0.0543
0.0661
-0.0318
-0.1113
-0.0089
-0.1215
0.0742
-0.001
0.2317
-0.0164
0.0279
0.2649
0.0001
0.2547
-1.116
40.052
21.4267
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
(CHAIN 'A' AND RESID -2 THROUGH 321)
2
X-RAY DIFFRACTION
2
(CHAIN 'B' ANDRESID539THROUGH645)
+
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