7MY6

Se-CrtE C-term His-tag with IPP added


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP9.5293200 nL of protein at 10 mg/mL was added to 200 nL of reservoir consisting of 90 mM CHES pH 9.5, 180 mM magnesium sulfate, 100 mM trisodium citrate, 22.5% (w/v) PEG 1500
Crystal Properties
Matthews coefficientSolvent content
2.3447.44

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.423α = 90
b = 144.627β = 95.249
c = 48.066γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS EIGER X 16M2020-03-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX20.9537Australian SynchrotronMX2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
11.9448.2199.90.3450.1130.9865.71045579
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.941.992.3270.7810.3921.19.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTFREE R-VALUE7mxz2.0245.48240321205399.8660.1820.18040.208822.581
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
-0.512-0.154-1.3331.842
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.028
r_dihedral_angle_4_deg19.68
r_dihedral_angle_3_deg13.325
r_lrange_it6.738
r_lrange_other6.685
r_dihedral_angle_1_deg5.161
r_scangle_it4.122
r_scangle_other4.105
r_mcangle_it2.639
r_mcangle_other2.639
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.028
r_dihedral_angle_4_deg19.68
r_dihedral_angle_3_deg13.325
r_lrange_it6.738
r_lrange_other6.685
r_dihedral_angle_1_deg5.161
r_scangle_it4.122
r_scangle_other4.105
r_mcangle_it2.639
r_mcangle_other2.639
r_scbond_it2.62
r_scbond_other2.59
r_mcbond_it1.662
r_mcbond_other1.662
r_angle_refined_deg1.407
r_angle_other_deg1.393
r_nbd_refined0.217
r_symmetry_nbd_other0.182
r_metal_ion_refined0.167
r_symmetry_xyhbond_nbd_refined0.162
r_nbtor_refined0.158
r_xyhbond_nbd_refined0.157
r_nbd_other0.153
r_dihedral_angle_other_2_deg0.13
r_symmetry_nbd_refined0.092
r_symmetry_nbtor_other0.085
r_chiral_restr0.072
r_bond_refined_d0.008
r_gen_planes_refined0.006
r_bond_other_d0.001
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4347
Nucleic Acid Atoms
Solvent Atoms248
Heterogen Atoms63

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing