1R75

Leishmania major hypothetical protein


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.6298pH 7.6, sitting drop vapor diffusion, temperature 298K, pH 7.60
Crystal Properties
Matthews coefficientSolvent content
2.4349.34

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.629α = 90
b = 57.629β = 90
c = 84.546γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray103CCDADSC QUANTUM 3152003-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.2ALS8.2.2

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
11.865097.30.1116.56.2312293
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)
11.861.9380.80.112.5

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONSAD1.8618.77122445890.2010.22828.82
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]
-0.001-0.0010.002
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.028
r_scangle_it7.442
r_scbond_it4.325
r_mcangle_it2.96
r_angle_refined_deg2.096
r_mcbond_it1.61
r_angle_other_deg0.971
r_symmetry_vdw_refined0.315
r_symmetry_vdw_other0.307
r_nbd_other0.26
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.028
r_scangle_it7.442
r_scbond_it4.325
r_mcangle_it2.96
r_angle_refined_deg2.096
r_mcbond_it1.61
r_angle_other_deg0.971
r_symmetry_vdw_refined0.315
r_symmetry_vdw_other0.307
r_nbd_other0.26
r_nbd_refined0.202
r_symmetry_hbond_refined0.197
r_xyhbond_nbd_refined0.194
r_nbtor_refined0.187
r_chiral_restr0.129
r_nbtor_other0.097
r_bond_refined_d0.028
r_gen_planes_refined0.01
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms895
Nucleic Acid Atoms
Solvent Atoms105
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data scaling
CNSphasing
autoSHARPphasing