Mass: 18.015 Da / Num. of mol.: 608 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
PHENYL ISOTHIOCYANATE REACTS WITH THE CYS 150 OF DIHYDROOROTATE DEHYDROGENASE. THE FINAL REACTION ...PHENYL ISOTHIOCYANATE REACTS WITH THE CYS 150 OF DIHYDROOROTATE DEHYDROGENASE. THE FINAL REACTION PRODUCT IS COMPONENT 0FI.
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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: 2.75 Å3/Da / Density % sol: 55.25 %
Resolution: 1.56→22.43 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.96 / SU B: 1.151 / SU ML: 0.042 / Cross valid method: THROUGHOUT / ESU R: 0.071 / ESU R Free: 0.069 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19352
5843
5 %
RANDOM
Rwork
0.17639
-
-
-
obs
0.17726
110920
99.84 %
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all
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110920
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 17.43 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0 Å2
0 Å2
-0 Å2
2-
-
0 Å2
-0 Å2
3-
-
-
-0 Å2
Refinement step
Cycle: LAST / Resolution: 1.56→22.43 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4731
0
114
608
5453
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.004
0.019
5111
X-RAY DIFFRACTION
r_angle_refined_deg
1.275
1.999
6940
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.878
5
654
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.094
24.203
207
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.247
15
820
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.545
15
27
X-RAY DIFFRACTION
r_chiral_restr
0.085
0.2
768
X-RAY DIFFRACTION
r_gen_planes_refined
0.007
0.021
3887
LS refinement shell
Resolution: 1.563→1.603 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.288
410
-
Rwork
0.271
7985
-
obs
-
-
99.92 %
+
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