4R6G

Crystal structure of computational designed leucine rich repeats DLRR_K in space group P22121


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP729820% PEG 3000, 0.1 M Tris, 0.2 M CalciumAcetate, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.1442.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 36.868α = 90
b = 93.369β = 90
c = 126.237γ = 90
Symmetry
Space GroupP 2 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-rayCCDRIGAKU SATURN 70mirrors2014-08-21MSINGLE 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 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
12.85099.70.1928.956.21076110729116.75
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)
12.82.999.20.7422.325.81108

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.8501072957499.660.21150.207520.28534RANDOM32.447
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]
0.631.16-1.79
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.757
r_dihedral_angle_3_deg16.942
r_dihedral_angle_4_deg16.541
r_dihedral_angle_1_deg6.64
r_long_range_B_refined2.542
r_long_range_B_other2.509
r_angle_refined_deg1.475
r_mcangle_other1.187
r_mcangle_it1.186
r_scangle_other1.185
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg47.757
r_dihedral_angle_3_deg16.942
r_dihedral_angle_4_deg16.541
r_dihedral_angle_1_deg6.64
r_long_range_B_refined2.542
r_long_range_B_other2.509
r_angle_refined_deg1.475
r_mcangle_other1.187
r_mcangle_it1.186
r_scangle_other1.185
r_angle_other_deg0.808
r_mcbond_it0.679
r_mcbond_other0.673
r_scbond_it0.673
r_scbond_other0.671
r_chiral_restr0.073
r_bond_refined_d0.01
r_gen_planes_refined0.005
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_scangle_it
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms3574
Nucleic Acid Atoms
Solvent Atoms17
Heterogen Atoms1

Software

Software
Software NamePurpose
CrystalCleardata collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling