6CCI

The Crystal Structure of XOAT1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP2930.1 M MES pH 6.0 to 7.0, 15% to 22% w/v PEG 3350, 0.02 M Calcium chloride dihydrate, 0.02 M Cadmium chloride hydrate and 0.02 M Cobalt(II) chloride hexahydrate
Crystal Properties
Matthews coefficientSolvent content
1.7529.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 49.431α = 90
b = 58.169β = 90
c = 138.528γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDBruker Platinum 135HELIOS MIRRORS2016-02-11MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODEBRUKER AXS MICROSTAR1.54188

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym I (Observed)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
11.855099.90.119896.634979
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.957.851000.501725.1

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 DIFFRACTIONSADTHROUGHOUT1.8569.2633131172299.670.163650.160770.21863RANDOM21.949
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]
1.32-1.15-0.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.508
r_dihedral_angle_4_deg16.479
r_dihedral_angle_3_deg13.936
r_dihedral_angle_1_deg6.294
r_long_range_B_refined6.282
r_long_range_B_other6.281
r_scangle_other4.321
r_scbond_it2.792
r_scbond_other2.791
r_mcangle_it2.576
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.508
r_dihedral_angle_4_deg16.479
r_dihedral_angle_3_deg13.936
r_dihedral_angle_1_deg6.294
r_long_range_B_refined6.282
r_long_range_B_other6.281
r_scangle_other4.321
r_scbond_it2.792
r_scbond_other2.791
r_mcangle_it2.576
r_mcangle_other2.575
r_angle_refined_deg1.913
r_mcbond_it1.858
r_mcbond_other1.844
r_angle_other_deg1.091
r_chiral_restr0.118
r_bond_refined_d0.019
r_gen_planes_refined0.01
r_bond_other_d0.002
r_gen_planes_other0.002
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 Atoms2925
Nucleic Acid Atoms
Solvent Atoms552
Heterogen Atoms101

Software

Software
Software NamePurpose
REFMACrefinement
PROTEUM PLUSdata collection
SAINTdata reduction
CRANK2phasing