3P0T

Crystal structure of an HIT-like protein from mycobacterium paratuberculosis


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7290EBS JCSG+ SCREEN G11: 100MM BISTRIS PH 6.5, 2M AMMONIUM SULPHATE; MYPAA.00754.B.A1 PS00728 AT 48MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 290K
Crystal Properties
Matthews coefficientSolvent content
2.6253.08

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.61α = 90
b = 55.61β = 90
c = 205.28γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDRIGAKU SATURN 9442010-09-24MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
11.920990.05427.468.62649226228-326.91
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)
11.91.9591.20.3622.72.91893

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB entry 3LB5 modified with the CCP4 program CHAINSAW and truncated1.9202649226020132898.70.1650.1650.1630.206RANDOM16.31
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]
0.690.69-1.38
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.829
r_dihedral_angle_4_deg14.136
r_dihedral_angle_3_deg11.759
r_dihedral_angle_1_deg6.112
r_scangle_it3.659
r_scbond_it2.256
r_angle_refined_deg1.462
r_mcangle_it1.359
r_angle_other_deg0.932
r_mcbond_it0.747
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.829
r_dihedral_angle_4_deg14.136
r_dihedral_angle_3_deg11.759
r_dihedral_angle_1_deg6.112
r_scangle_it3.659
r_scbond_it2.256
r_angle_refined_deg1.462
r_mcangle_it1.359
r_angle_other_deg0.932
r_mcbond_it0.747
r_mcbond_other0.223
r_chiral_restr0.089
r_bond_refined_d0.015
r_gen_planes_refined0.006
r_bond_other_d0.001
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2089
Nucleic Acid Atoms
Solvent Atoms296
Heterogen Atoms52

Software

Software
Software NamePurpose
StructureStudiodata collection
PHASERphasing
REFMACrefinement
XDSdata reduction
XSCALEdata scaling