Mass: 18.015 Da / Num. of mol.: 138 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
THE ORIGINAL NUMBERs OF SO4s HAVE BEEN RENUMBERED. ORIGINAL RENUMBERED SO4(1, CHAIN B) SO4(201, ...THE ORIGINAL NUMBERs OF SO4s HAVE BEEN RENUMBERED. ORIGINAL RENUMBERED SO4(1, CHAIN B) SO4(201, CHAIN A) SO4(2, CHAIN B) SO4(202, CHAIN A). SO4(3, CHAIN B) SO4(203, CHAIN A). SO4(4, CHAIN B) SO4(204, CHAIN A).
Sequence details
THIS CONFLICT IS DUE TO NATURAL VARIANT.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 5.14 Å3/Da / Density % sol: 76.07 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 2.2M ammonium sulphate, 0.05M Tris-HCl, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K
-
Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1 Å
Detector
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: May 23, 2013
Radiation
Monochromator: double-crystal monochromator and focusing mirror Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Resolution: 1.9→35.89 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.107 / SU ML: 0.063 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.093 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20568
1480
5 %
RANDOM
Rwork
0.19444
-
-
-
all
0.19501
29597
-
-
obs
-
28117
99.32 %
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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: 32.393 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: 1.9→35.89 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1273
0
20
138
1431
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.019
1425
X-RAY DIFFRACTION
r_bond_other_d
0.001
0.02
1390
X-RAY DIFFRACTION
r_angle_refined_deg
1.35
2.007
1953
X-RAY DIFFRACTION
r_angle_other_deg
0.86
3.002
3232
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.916
5
187
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.83
26.897
58
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.251
15
271
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
7.968
15
3
X-RAY DIFFRACTION
r_chiral_restr
0.086
0.2
228
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
1624
X-RAY DIFFRACTION
r_gen_planes_other
0.002
0.02
279
X-RAY DIFFRACTION
r_mcbond_it
1.907
2.911
710
X-RAY DIFFRACTION
r_mcbond_other
1.902
2.906
709
X-RAY DIFFRACTION
r_mcangle_it
2.946
4.35
905
X-RAY DIFFRACTION
r_mcangle_other
2.949
4.355
906
X-RAY DIFFRACTION
r_scbond_it
2.889
3.411
715
X-RAY DIFFRACTION
r_scbond_other
2.844
3.352
699
X-RAY DIFFRACTION
r_scangle_other
4.705
4.863
1022
X-RAY DIFFRACTION
r_long_range_B_refined
7.245
24.638
1565
X-RAY DIFFRACTION
r_long_range_B_other
6.932
23.822
1496
LS refinement shell
Resolution: 1.9→1.95 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.23
110
-
Rwork
0.226
2088
-
obs
-
-
100 %
+
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