Mass: 18.015 Da / Num. of mol.: 787 / Source method: isolated from a natural source / Formula: H2O
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Details
Nonpolymer details
THE RESIDUE A 900 WAS ORIGINALLY DEPOSITED AS A ISOLATED SULFUR ATOM. THE HETEROGEN S IS NOW ...THE RESIDUE A 900 WAS ORIGINALLY DEPOSITED AS A ISOLATED SULFUR ATOM. THE HETEROGEN S IS NOW OBSOLETE IN THE PDB HETGROUP DICTIONARY. IN THIS ENTRY, IT IS TREATED AS A PART OF MOS A1802. OTHER SULFURS OF MOLYBDENUM ATOM ARE SUPPLIED FROM SURROUNDING MGDS.
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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: 2.21 Å3/Da / Density % sol: 44.43 %
Resolution: 1.72→27.63 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.944 / SU B: 1.628 / SU ML: 0.054 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.094 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1815
4889
5 %
RANDOM
Rwork
0.14278
-
-
-
all
0.1435
154350
-
-
obs
0.14473
93004
99.62 %
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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: 12.375 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.09 Å2
0 Å2
-0.04 Å2
2-
-
0.07 Å2
0 Å2
3-
-
-
-0.03 Å2
Refinement step
Cycle: LAST / Resolution: 1.72→27.63 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7121
0
248
787
8156
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.028
0.022
7595
X-RAY DIFFRACTION
r_angle_refined_deg
2.31
2.007
10380
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
8.731
5
902
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
35.44
23.362
345
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
13.8
15
1183
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
18.611
15
54
X-RAY DIFFRACTION
r_chiral_restr
0.198
0.2
1067
X-RAY DIFFRACTION
r_gen_planes_refined
0.015
0.021
5854
X-RAY DIFFRACTION
r_mcbond_it
1.289
1.5
4542
X-RAY DIFFRACTION
r_mcangle_it
1.936
2
7251
X-RAY DIFFRACTION
r_scbond_it
2.971
3
3053
X-RAY DIFFRACTION
r_scangle_it
4.383
4.5
3065
LS refinement shell
Resolution: 1.72→1.765 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.228
371
-
Rwork
0.176
6716
-
obs
-
-
98.51 %
+
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