3CRP

A heterospecific leucine zipper tetramer


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP9.82950.1M Tris-HCl, 0.05M magnesium chloride, 13% PEG 4000, pH 9.8, VAPOR DIFFUSION, HANGING DROP, temperature 295.0K
Crystal Properties
Matthews coefficientSolvent content
2.2244.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.473α = 90
b = 79.473β = 90
c = 54.947γ = 90
Symmetry
Space GroupP 4 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2006-05-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4A0.9795NSLSX4A

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
11.725.199.40.05515.29.2197561975624.2
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)
11.71.7499.90.5564.991281

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 2NRN1.725.11975619756101299.40.204190.204190.202740.23045RANDOM37.345
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]
-0.44-0.440.89
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.153
r_dihedral_angle_4_deg19.252
r_dihedral_angle_3_deg15.461
r_scangle_it4.938
r_dihedral_angle_1_deg3.664
r_scbond_it2.941
r_angle_refined_deg1.534
r_mcangle_it1.526
r_mcbond_it0.873
r_symmetry_metal_ion_refined0.495
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.153
r_dihedral_angle_4_deg19.252
r_dihedral_angle_3_deg15.461
r_scangle_it4.938
r_dihedral_angle_1_deg3.664
r_scbond_it2.941
r_angle_refined_deg1.534
r_mcangle_it1.526
r_mcbond_it0.873
r_symmetry_metal_ion_refined0.495
r_nbtor_refined0.3
r_metal_ion_refined0.295
r_nbd_refined0.243
r_symmetry_vdw_refined0.235
r_symmetry_hbond_refined0.199
r_xyhbond_nbd_refined0.177
r_chiral_restr0.103
r_bond_refined_d0.017
r_gen_planes_refined0.007
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_other
r_symmetry_vdw_other
r_symmetry_hbond_other
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 Atoms1256
Nucleic Acid Atoms
Solvent Atoms130
Heterogen Atoms1

Software

Software
Software NamePurpose
REFMACrefinement
MAR345dtbdata collection
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing