Mass: 18.015 Da / Num. of mol.: 218 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THE NUMBER 126 IS SIMPLY SKIPPED IN THE NUMBERING. THE GAP IS IN THE SEQUENCE NUMBERING OF MODEL ...THE NUMBER 126 IS SIMPLY SKIPPED IN THE NUMBERING. THE GAP IS IN THE SEQUENCE NUMBERING OF MODEL 1CA2, THAT IS THE STARTING MODEL FOR ALL CA2 STRUCTURES.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.07 Å3/Da / Density % sol: 40.61 %
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop Details: 50mM Tris.HCl pH 7.7-7.8, 2mM sodium 4-(hydroxymercury)benzoate, VAPOR DIFFUSION, HANGING DROP, temperature 277K PH range: 7.7-7.8
Resolution: 1.75→10.38 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.917 / SU B: 2.708 / SU ML: 0.087 / Cross valid method: THROUGHOUT / ESU R: 0.138 / ESU R Free: 0.125 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22243
1185
4.9 %
RANDOM
Rwork
0.18893
-
-
-
obs
0.19063
23118
99.4 %
-
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: 12.767 Å2
Baniso -1
Baniso -2
Baniso -3
1-
0.4 Å2
0 Å2
0.16 Å2
2-
-
-0.1 Å2
0 Å2
3-
-
-
-0.21 Å2
Refinement step
Cycle: LAST / Resolution: 1.75→10.38 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2066
0
26
218
2310
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.022
2160
X-RAY DIFFRACTION
r_angle_refined_deg
1.746
1.949
2942
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
6.634
5
268
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
33.881
24.653
101
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
15.563
15
356
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
17.756
15
7
X-RAY DIFFRACTION
r_chiral_restr
0.132
0.2
306
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.02
1677
X-RAY DIFFRACTION
r_nbd_refined
0.222
0.2
1067
X-RAY DIFFRACTION
r_nbtor_refined
0.31
0.2
1433
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.156
0.2
203
X-RAY DIFFRACTION
r_metal_ion_refined
0.044
0.2
2
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.298
0.2
71
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.166
0.2
32
X-RAY DIFFRACTION
r_mcbond_it
1.045
1.5
1332
X-RAY DIFFRACTION
r_mcangle_it
1.66
2
2101
X-RAY DIFFRACTION
r_scbond_it
2.566
3
970
X-RAY DIFFRACTION
r_scangle_it
3.873
4.5
834
LS refinement shell
Resolution: 1.75→1.795 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.293
71
-
Rwork
0.237
1718
-
obs
-
-
99.67 %
+
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