6O6S

Crystal structure of Apo Csm6


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP29310% PEG 8K, 0.2 M NaCl, 0.1 M Na/K phosphate pH 6.2
Crystal Properties
Matthews coefficientSolvent content
2.4649.96

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 105.139α = 90
b = 163.917β = 90
c = 111.459γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M2018-12-12MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C0.9791APS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)Rpim I (All)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
12.6548.530.06825271
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.652.74

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT2.6548.5325271284598.830.211660.206720.25604RANDOM71.028
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]
4.15-4.04-0.11
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.035
r_dihedral_angle_3_deg16.938
r_dihedral_angle_4_deg16.613
r_long_range_B_other8.699
r_long_range_B_refined8.698
r_dihedral_angle_1_deg6.827
r_scangle_other5.856
r_mcangle_it5.465
r_mcangle_other5.465
r_scbond_it3.499
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.035
r_dihedral_angle_3_deg16.938
r_dihedral_angle_4_deg16.613
r_long_range_B_other8.699
r_long_range_B_refined8.698
r_dihedral_angle_1_deg6.827
r_scangle_other5.856
r_mcangle_it5.465
r_mcangle_other5.465
r_scbond_it3.499
r_scbond_other3.498
r_mcbond_it3.374
r_mcbond_other3.369
r_angle_refined_deg1.307
r_angle_other_deg1.091
r_chiral_restr0.05
r_gen_planes_refined0.004
r_bond_refined_d0.003
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6890
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing