5COF

Crystal structure of Uncharacterised protein Q1R1X2 from Escherichia coli UTI89


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP6.527760 mM Magnesium chloride hexahydrate, 60 mM Calcium chloride dihydrate, 0.1 M imidazole, 0.1 M MES monohydrate, pH 6.5, 12.5% MPD, 12.5 % PEG 1000, 12.5% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.3547.8

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 46.86α = 90
b = 48.16β = 90
c = 80.22γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 6M-F2013-03-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I040.9795DiamondI04

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.2641.3498.930.141313.638126
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.351.38589.40.4622.54.3

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 DIFFRACTIONSADTHROUGHOUT1.3541.2938126207398.930.116320.115110.13846RANDOM11.489
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]
-0.21-0.050.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.542
r_sphericity_free32.217
r_dihedral_angle_3_deg10.984
r_sphericity_bonded8.593
r_dihedral_angle_4_deg8.378
r_rigid_bond_restr4.537
r_dihedral_angle_1_deg4.319
r_long_range_B_refined3.618
r_long_range_B_other2.053
r_angle_refined_deg1.496
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.542
r_sphericity_free32.217
r_dihedral_angle_3_deg10.984
r_sphericity_bonded8.593
r_dihedral_angle_4_deg8.378
r_rigid_bond_restr4.537
r_dihedral_angle_1_deg4.319
r_long_range_B_refined3.618
r_long_range_B_other2.053
r_angle_refined_deg1.496
r_scangle_other1.431
r_mcangle_other1.157
r_mcangle_it1.15
r_scbond_it1.125
r_scbond_other1.125
r_angle_other_deg0.972
r_mcbond_it0.833
r_mcbond_other0.798
r_chiral_restr0.093
r_bond_refined_d0.011
r_gen_planes_refined0.008
r_bond_other_d0.007
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1378
Nucleic Acid Atoms
Solvent Atoms354
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
PHENIXphasing
xia2data scaling
xia2data reduction