2WQ1

GCN4 leucine zipper mutant with three IxxNTxx motifs coordinating bromide


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
120% (W/V) PEG 3350, 200 MM NABR, 100 MM BIS-TRIS PROPANE PH 8.5
Crystal Properties
Matthews coefficientSolvent content
239

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.58α = 90
b = 56.58β = 90
c = 56.58γ = 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
11.081899.50.08104.111302612
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)
11.081.1598.80.662.013.97

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 DIFFRACTIONSADTHROUGHOUTNONE1.0816.331235065799.850.129380.127410.16748RANDOM11.58
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_deg36.995
r_dihedral_angle_3_deg14.385
r_dihedral_angle_4_deg11.299
r_sphericity_free8.898
r_scangle_it8.82
r_scbond_it6.889
r_sphericity_bonded6.026
r_mcangle_it5.732
r_mcbond_it5.237
r_dihedral_angle_1_deg4.897
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.995
r_dihedral_angle_3_deg14.385
r_dihedral_angle_4_deg11.299
r_sphericity_free8.898
r_scangle_it8.82
r_scbond_it6.889
r_sphericity_bonded6.026
r_mcangle_it5.732
r_mcbond_it5.237
r_dihedral_angle_1_deg4.897
r_mcbond_other3.975
r_rigid_bond_restr2.924
r_angle_refined_deg1.834
r_angle_other_deg1.259
r_nbd_refined0.385
r_symmetry_vdw_other0.281
r_nbd_other0.211
r_symmetry_hbond_refined0.191
r_nbtor_refined0.184
r_xyhbond_nbd_refined0.17
r_chiral_restr0.137
r_nbtor_other0.092
r_symmetry_vdw_refined0.091
r_bond_refined_d0.019
r_gen_planes_refined0.008
r_bond_other_d0.003
r_gen_planes_other0.003
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
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 Atoms256
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHELXphasing