2WQ0

GCN4 leucine zipper mutant with three IxxNTxx motifs coordinating chloride


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
12.4 M (NH4)2HPO4, 100 MM TRIS PH 8.5
Crystal Properties
Matthews coefficientSolvent content
239

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 56.44α = 90
b = 56.44β = 90
c = 56.44γ = 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
11.121899.30.0418.84.741160514.7
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)
11.121.1999.10.662.24.63

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 2WQ11.1217.85110245811000.150690.148320.19718RANDOM13.593
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_deg40.447
r_dihedral_angle_3_deg17.485
r_dihedral_angle_4_deg10.16
r_scangle_it8.236
r_sphericity_free8.016
r_sphericity_bonded6.543
r_scbond_it5.924
r_mcangle_it5.673
r_mcbond_other5.019
r_mcbond_it4.408
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg40.447
r_dihedral_angle_3_deg17.485
r_dihedral_angle_4_deg10.16
r_scangle_it8.236
r_sphericity_free8.016
r_sphericity_bonded6.543
r_scbond_it5.924
r_mcangle_it5.673
r_mcbond_other5.019
r_mcbond_it4.408
r_dihedral_angle_1_deg4.26
r_angle_other_deg3.787
r_rigid_bond_restr3.587
r_angle_refined_deg1.624
r_symmetry_vdw_other0.336
r_symmetry_vdw_refined0.241
r_nbd_refined0.224
r_nbd_other0.202
r_nbtor_refined0.18
r_xyhbond_nbd_refined0.156
r_symmetry_hbond_refined0.144
r_chiral_restr0.108
r_nbtor_other0.094
r_bond_refined_d0.016
r_gen_planes_other0.016
r_gen_planes_refined0.009
r_bond_other_d
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 Atoms254
Nucleic Acid Atoms
Solvent Atoms64
Heterogen Atoms3

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
MOLREPphasing