2V43

Crystal structure of RseB: a sensor for periplasmic stress response in E. coli


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
otherLARGE DOMAIN FROM P4212 DATASET

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.5PROTEIN WAS CRYSTALLIZED FROM 0.2 M MAGNESIUM CHLORIDE HEXAHYDRATE, 0.1 M TRIS-HCL PH 8.5, 25%(W/V) POLYETHYLENE GLYCOL 3350 AND 10 MM L-CYSTEINE
Crystal Properties
Matthews coefficientSolvent content
2.6653.81

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 98.6α = 90
b = 200.7β = 90
c = 109.73γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2005-09-07MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID23-1ESRFID23-1

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
12.42095.20.1112.63.7408932.4
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)
12.372.589.40.582.43.8

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 REPLACEMENTTHROUGHOUTLARGE DOMAIN FROM P4212 DATASET2.372041422220598.50.2310.2280.278RANDOM49.48
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]
-1.061.73-0.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.188
r_dihedral_angle_1_deg20.178
r_dihedral_angle_3_deg19.193
r_dihedral_angle_4_deg17.841
r_scangle_it2.038
r_angle_refined_deg1.697
r_scbond_it1.246
r_mcangle_it0.953
r_mcbond_it0.549
r_nbtor_refined0.305
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.188
r_dihedral_angle_1_deg20.178
r_dihedral_angle_3_deg19.193
r_dihedral_angle_4_deg17.841
r_scangle_it2.038
r_angle_refined_deg1.697
r_scbond_it1.246
r_mcangle_it0.953
r_mcbond_it0.549
r_nbtor_refined0.305
r_symmetry_hbond_refined0.254
r_nbd_refined0.209
r_symmetry_vdw_refined0.199
r_xyhbond_nbd_refined0.151
r_chiral_restr0.12
r_bond_refined_d0.011
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6456
Nucleic Acid Atoms
Solvent Atoms194
Heterogen Atoms28

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling