2WQ3

GCN4 leucine zipper mutant with three IxxNTxx motifs coordinating chloride and nitrate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
125,5% (W/V) PEG 4000, 15% (V/V) GLYCEROL, 170MM NA-ACETATE, 90MM TRIS PH 8.5
Crystal Properties
Matthews coefficientSolvent content
239

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.67α = 90
b = 56.67β = 90
c = 56.67γ = 90
Symmetry
Space GroupI 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.222399.40.0417.63.57909417.1
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)
11.221.399.50.632.013.49

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 REPLACEMENTTHROUGHOUTPDB ENTRY 2WQ11.2223.14863945599.430.143510.140650.19989RANDOM13.15
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]
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.558
r_dihedral_angle_3_deg14.189
r_scangle_it9.429
r_dihedral_angle_4_deg9.179
r_sphericity_free6.979
r_scbond_it6.336
r_sphericity_bonded5.893
r_mcangle_it5.562
r_dihedral_angle_1_deg4.887
r_mcbond_it4.259
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.558
r_dihedral_angle_3_deg14.189
r_scangle_it9.429
r_dihedral_angle_4_deg9.179
r_sphericity_free6.979
r_scbond_it6.336
r_sphericity_bonded5.893
r_mcangle_it5.562
r_dihedral_angle_1_deg4.887
r_mcbond_it4.259
r_mcbond_other4.17
r_rigid_bond_restr2.745
r_angle_refined_deg1.51
r_angle_other_deg0.957
r_chiral_restr0.109
r_bond_refined_d0.019
r_gen_planes_refined0.007
r_gen_planes_other0.002
r_bond_other_d0.001
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_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms259
Nucleic Acid Atoms
Solvent Atoms60
Heterogen Atoms6

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing