4R5C

Crystal structure of computational designed leucine rich repeats DLRR_E in space group of P212121


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.229820% PEG 1000 v/v, 0.1 M Na/K phosphate, pH 6.2, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.9235.95

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 32.137α = 90
b = 77.707β = 90
c = 101.889γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 3152014-04-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 5.0.10.997ALS5.0.1

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
11.9342.699.40.06317.86.4201141999311
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)
11.932960.1715

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1.9342.61999318923101199.830.160170.156880.22216RANDOM31.949
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]
2.2-2.430.23
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg48.308
r_dihedral_angle_4_deg19.228
r_dihedral_angle_3_deg13.39
r_long_range_B_refined6.606
r_long_range_B_other6.597
r_dihedral_angle_1_deg6.404
r_scangle_other3.483
r_scbond_it2.244
r_scbond_other2.233
r_mcangle_it1.818
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg48.308
r_dihedral_angle_4_deg19.228
r_dihedral_angle_3_deg13.39
r_long_range_B_refined6.606
r_long_range_B_other6.597
r_dihedral_angle_1_deg6.404
r_scangle_other3.483
r_scbond_it2.244
r_scbond_other2.233
r_mcangle_it1.818
r_mcangle_other1.808
r_angle_refined_deg1.802
r_mcbond_it1.195
r_mcbond_other1.194
r_angle_other_deg0.882
r_chiral_restr0.103
r_bond_refined_d0.018
r_gen_planes_refined0.008
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 Atoms2337
Nucleic Acid Atoms
Solvent Atoms112
Heterogen Atoms8

Software

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