3CB4

The Crystal Structure of LepA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8292100 mM Tris-HCl pH 8.0 10% Peg 2000MME, 100 mM MgCl2, VAPOR DIFFUSION, HANGING DROP, temperature 292K
Crystal Properties
Matthews coefficientSolvent content
2.4549.85

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 97.96α = 90
b = 146.243β = 100.6
c = 139.317γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152007-09-28MSINGLE WAVELENGTH
21x-ray100CCDADSC QUANTUM 315MSINGLE WAVELENGTH
1,21
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X250.979NSLSX25
2SYNCHROTRONALS BEAMLINE 8.2.20.979ALS8.2.2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
1,22.85094.60.1170.0889.83.3928958862911
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1,22.82.964.90.5880.4941.42.46070

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 DIFFRACTIONSIRASTHROUGHOUT2.85084039459095.380.248960.246440.29455RANDOM54.18
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]
1.530.421.64-3.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.681
r_dihedral_angle_3_deg19.304
r_dihedral_angle_4_deg17.504
r_dihedral_angle_1_deg5.567
r_angle_refined_deg1.088
r_scangle_it0.812
r_scbond_it0.466
r_mcangle_it0.371
r_nbtor_refined0.301
r_symmetry_vdw_refined0.239
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.681
r_dihedral_angle_3_deg19.304
r_dihedral_angle_4_deg17.504
r_dihedral_angle_1_deg5.567
r_angle_refined_deg1.088
r_scangle_it0.812
r_scbond_it0.466
r_mcangle_it0.371
r_nbtor_refined0.301
r_symmetry_vdw_refined0.239
r_symmetry_hbond_refined0.239
r_mcbond_it0.206
r_nbd_refined0.196
r_xyhbond_nbd_refined0.122
r_chiral_restr0.073
r_bond_refined_d0.007
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms24492
Nucleic Acid Atoms
Solvent Atoms3
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
CBASSdata collection
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing