5FV0

The cytoplasmic domain of EssC


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
10.1M SODIUM CACODYLATE PH 6.2, 0.2M CALCIUM ACETATE, 20% (W/V) PEG300
Crystal Properties
Matthews coefficientSolvent content
2.9558

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 85.917α = 90
b = 152.372β = 90
c = 207.205γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2011-08-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONDIAMOND BEAMLINE I04DiamondI04

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
12.9129.63990.1221.812.8299862
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)
12.913.07940.9411.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONSADTHROUGHOUTNONE2.91122.7528472151498.960.262020.261330.27484RANDOM70.276
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]
5.47-1.26-4.2
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.855
r_dihedral_angle_3_deg11.079
r_dihedral_angle_4_deg9.179
r_dihedral_angle_1_deg3.691
r_angle_refined_deg0.732
r_mcangle_it0.624
r_angle_other_deg0.619
r_mcbond_it0.326
r_mcbond_other0.326
r_scbond_it0.139
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg27.855
r_dihedral_angle_3_deg11.079
r_dihedral_angle_4_deg9.179
r_dihedral_angle_1_deg3.691
r_angle_refined_deg0.732
r_mcangle_it0.624
r_angle_other_deg0.619
r_mcbond_it0.326
r_mcbond_other0.326
r_scbond_it0.139
r_chiral_restr0.041
r_bond_refined_d0.004
r_gen_planes_refined0.003
r_bond_other_d0.001
r_gen_planes_other
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_mcangle_other
r_scbond_other
r_scangle_it
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7741
Nucleic Acid Atoms
Solvent Atoms51
Heterogen Atoms88

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
SCALAdata scaling
PHASERphasing