Mass: 18.015 Da / Num. of mol.: 454 / Source method: isolated from a natural source / Formula: H2O
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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: 2.51 Å3/Da / Density % sol: 51.09 % / Description: NONE
Crystal grow
Temperature: 291 K / Method: vapor diffusion, sitting drop Details: CRYSTALLIZED AT 291 KELVIN BY THE SITTING DROP VAPOR DIFFUSION METHOD FROM A 1:1 MIXTURE OF PROTEIN AND PRECIPITANT CONTAINING 20 TO 25 % PEG 4000, 10 % ISOPROPANOL, 100 MM HEPES PH 7.5, 50 MM MGSO4
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.5→35 Å / Num. obs: 54338 / % possible obs: 93.9 % / Observed criterion σ(I): 2 / Redundancy: 3.7 % / Biso Wilson estimate: 20.23 Å2 / Rmerge(I) obs: 0.05 / Net I/σ(I): 14.5
Reflection shell
Resolution: 1.5→1.58 Å / Redundancy: 3.8 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 2.6 / % possible all: 92.4
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Processing
Software
Name
Version
Classification
BUSTER
2.8.0
refinement
MOSFLM
datareduction
SCALA
datascaling
SHELXE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.5→21.96 Å / Cor.coef. Fo:Fc: 0.9493 / Cor.coef. Fo:Fc free: 0.9412 / Cross valid method: THROUGHOUT / σ(F): 0 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY RESIDUES 143-163, 345- 361, 473-481, 506-507 ARE DISORDERED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.194
2750
5.06 %
RANDOM
Rwork
0.1712
-
-
-
obs
0.1724
54332
-
-
Displacement parameters
Biso mean: 26.77 Å2
Baniso -1
Baniso -2
Baniso -3
1-
5.23 Å2
0.2737 Å2
1.8796 Å2
2-
-
1.348 Å2
-6.2755 Å2
3-
-
-
-6.578 Å2
Refine analyze
Luzzati coordinate error obs: 0.174 Å
Refinement step
Cycle: LAST / Resolution: 1.5→21.96 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2633
0
8
454
3095
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
2748
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
0.96
3729
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1001
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
85
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
391
HARMONIC
5
X-RAY DIFFRACTION
t_it
2748
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
3.05
X-RAY DIFFRACTION
t_other_torsion
15.88
X-RAY DIFFRACTION
t_improper_torsion
2
HARMONIC
0
X-RAY DIFFRACTION
t_chiral_improper_torsion
359
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
3764
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.5→1.54 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.2453
165
4.21 %
Rwork
0.2289
3755
-
all
0.2296
3920
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+
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