2BX9

Crystal structure of B.subtilis Anti-TRAP protein, an antagonist of TRAP-RNA interactions


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5CONDITIONS: 21-23 % (W/V) POLY(ETHYLENE) GLYCOL 5000 MONMETHYL ETHER; 0.1 M SODIUM CACODYLATE PH 6.5; 50 MM MAGNESIUM ACETATE CRYOSOLUTION: 16 % GLYCEROL (V/V) WITH HIGHER CONCENTRATION OF POLY(ETHYLENE) GLYCOL
Crystal Properties
Matthews coefficientSolvent content
2.448

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 51.552α = 113.99
b = 60.125β = 101.37
c = 60.348γ = 100.5
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray120CCDADSC CCD2003-06-27MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX9.60.87, 1.28258SRSPX9.6

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
12.82093.40.115.71.914370
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)
12.82.95830.182.41.8

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 DIFFRACTIONMADTHROUGHOUT2.8201363772494.20.1970.1920.296RANDOM75.31
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]
2.28-0.070.480.680.59-2.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.53
r_dihedral_angle_4_deg20.978
r_dihedral_angle_3_deg20.124
r_scangle_it6.986
r_dihedral_angle_1_deg5.14
r_scbond_it4.893
r_mcangle_it1.752
r_angle_refined_deg1.369
r_mcbond_it1.043
r_nbtor_refined0.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg42.53
r_dihedral_angle_4_deg20.978
r_dihedral_angle_3_deg20.124
r_scangle_it6.986
r_dihedral_angle_1_deg5.14
r_scbond_it4.893
r_mcangle_it1.752
r_angle_refined_deg1.369
r_mcbond_it1.043
r_nbtor_refined0.31
r_symmetry_vdw_refined0.259
r_nbd_refined0.232
r_xyhbond_nbd_refined0.149
r_chiral_restr0.09
r_symmetry_hbond_refined0.062
r_bond_refined_d0.01
r_gen_planes_refined0.003
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 Atoms4692
Nucleic Acid Atoms
Solvent Atoms130
Heterogen Atoms12

Software

Software
Software NamePurpose
MOSFLMdata reduction
SCALAdata scaling
SHELXDphasing
SHARPphasing
REFMACrefinement