6J0E

Structures of two ArsR As(III)-responsive repressors: implications for the mechanism of derepression


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH7.5294200mM ammonium tartrate, 20% PEG 3350
Crystal Properties
Matthews coefficientSolvent content
2.244.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 43.77α = 90
b = 46.387β = 90
c = 121.952γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120PIXELDECTRIS EIGER X 16M2018-03-27MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.04478, 1.00495APS22-ID

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)R Sym I (Observed)Rrim I (All)Rpim I (All)CC (Half)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
11.630870.0380.0380.040.0140.99415.982964312.45
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Rrim I (All)Rpim I (All)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.61.6378.80.4480.4780.1620.9515.37.8

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 DIFFRACTIONMADFREE R-VALUE1.629.79267491305870.181740.177520.26434RANDOM15.733
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]
0.030.05-0.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.462
r_dihedral_angle_4_deg16.151
r_sphericity_free13.749
r_dihedral_angle_3_deg13.553
r_rigid_bond_restr8.072
r_dihedral_angle_1_deg5.8
r_sphericity_bonded4.873
r_long_range_B_refined2.828
r_long_range_B_other2.649
r_angle_refined_deg2.621
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg31.462
r_dihedral_angle_4_deg16.151
r_sphericity_free13.749
r_dihedral_angle_3_deg13.553
r_rigid_bond_restr8.072
r_dihedral_angle_1_deg5.8
r_sphericity_bonded4.873
r_long_range_B_refined2.828
r_long_range_B_other2.649
r_angle_refined_deg2.621
r_scangle_other2.561
r_scbond_it2.4
r_scbond_other2.399
r_mcangle_it2.29
r_mcangle_other2.289
r_mcbond_other2.056
r_mcbond_it2.055
r_angle_other_deg1.506
r_chiral_restr0.164
r_bond_refined_d0.031
r_gen_planes_refined0.014
r_gen_planes_other0.007
r_bond_other_d0.004
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1934
Nucleic Acid Atoms
Solvent Atoms230
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data reduction
SCALEPACKdata scaling
SOLVEphasing