Mass: 18.015 Da / Num. of mol.: 108 / Source method: isolated from a natural source / Formula: H2O
Sequence details
ORIGINALLY THE CONSTRUCT COMPRISED RESIDUES 342-1100 BUT THE N-TERMINUS HYDROLYZED DURING ...ORIGINALLY THE CONSTRUCT COMPRISED RESIDUES 342-1100 BUT THE N-TERMINUS HYDROLYZED DURING PURIFICATION AND IS NOT PART OF THE CRYSTAL. THE 8 C-TERMINAL RESIUDES OF CHAIN A STEM FROM THE MULTIPLE CLONING SITE OF THE EXPRESSION VECTOR.
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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: 3.7 Å3/Da / Density % sol: 66 % / Description: NONE
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.99999
1
2
0.97978
1
3
1.28082
1
4
1.28639
1
Reflection
Resolution: 2.6→47.18 Å / Num. obs: 32906 / % possible obs: 99.9 % / Observed criterion σ(I): -3 / Redundancy: 6.4 % / Biso Wilson estimate: 58.2 Å2 / Rsym value: 0.09 / Net I/σ(I): 13.4
Reflection shell
Resolution: 2.6→2.72 Å / Redundancy: 6.5 % / Mean I/σ(I) obs: 1.9 / Rsym value: 0.85 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
PHENIX
(PHENIX.REFINE1.8.4_1496)
refinement
XDS
datareduction
Aimless
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.6→46.14 Å / SU ML: 0.38 / σ(F): 1.04 / Phase error: 24.49 / Stereochemistry target values: ML Details: RESIDUES 668-677, 771-772, 908- -924 AND 1094-1100 ARE DISORDERED. SIDE-CHAINS OF RESIDUES 476-478 WERE TRUNCATED AT CB ATOMS.
Rfactor
Num. reflection
% reflection
Rfree
0.2535
1660
5.1 %
Rwork
0.2086
-
-
obs
0.2108
32764
99.9 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parameters
Biso mean: 58.7 Å2
Refinement step
Cycle: LAST / Resolution: 2.6→46.14 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
4876
0
2
108
4986
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
X-RAY DIFFRACTION
f_bond_d
0.002
4996
X-RAY DIFFRACTION
f_angle_d
0.54
6785
X-RAY DIFFRACTION
f_dihedral_angle_d
10.208
1844
X-RAY DIFFRACTION
f_chiral_restr
0.022
762
X-RAY DIFFRACTION
f_plane_restr
0.002
871
LS refinement shell
Resolution (Å)
Rfactor Rfree
Num. reflection Rfree
Rfactor Rwork
Num. reflection Rwork
Refine-ID
% reflection obs (%)
2.6042-2.6808
0.3457
169
0.3061
2480
X-RAY DIFFRACTION
100
2.6808-2.7673
0.304
136
0.2788
2500
X-RAY DIFFRACTION
100
2.7673-2.8662
0.3585
133
0.2743
2548
X-RAY DIFFRACTION
100
2.8662-2.981
0.3113
117
0.2695
2525
X-RAY DIFFRACTION
100
2.981-3.1166
0.3342
129
0.2517
2546
X-RAY DIFFRACTION
100
3.1166-3.2809
0.3281
141
0.2487
2560
X-RAY DIFFRACTION
100
3.2809-3.4864
0.2696
123
0.2328
2550
X-RAY DIFFRACTION
100
3.4864-3.7554
0.2791
146
0.2221
2572
X-RAY DIFFRACTION
100
3.7554-4.1331
0.2144
137
0.1881
2598
X-RAY DIFFRACTION
100
4.1331-4.7307
0.2244
146
0.1649
2636
X-RAY DIFFRACTION
100
4.7307-5.9582
0.1987
138
0.1818
2680
X-RAY DIFFRACTION
100
5.9582-46.1514
0.2247
145
0.1878
2909
X-RAY DIFFRACTION
100
+
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