3RGM

Crystal structure of spin-labeled BtuB T156R1


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.62903.0% PEG3350, 200 mM magnesium acetate, 10mM C8E4, 20 mM Bis Tris pH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
3.362.72

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 81.629α = 90
b = 81.629β = 90
c = 227.729γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDMARMOSAIC 300 mm CCD2009-07-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 22-ID1.000APS22-ID

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
12.65098.30.0628.227492274921.42.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.62.6480.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.644.342607026070137098.260.24670.213190.211120.25389RANDOM45.386
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_deg36.407
r_dihedral_angle_4_deg19.37
r_dihedral_angle_3_deg13.941
r_dihedral_angle_1_deg8.441
r_scangle_it4.148
r_angle_other_deg3.136
r_scbond_it2.556
r_angle_refined_deg1.817
r_mcangle_it1.702
r_mcbond_it0.889
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.407
r_dihedral_angle_4_deg19.37
r_dihedral_angle_3_deg13.941
r_dihedral_angle_1_deg8.441
r_scangle_it4.148
r_angle_other_deg3.136
r_scbond_it2.556
r_angle_refined_deg1.817
r_mcangle_it1.702
r_mcbond_it0.889
r_chiral_restr0.104
r_mcbond_other0.085
r_bond_refined_d0.02
r_gen_planes_refined0.009
r_gen_planes_other0.004
r_bond_other_d0.002
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4300
Nucleic Acid Atoms
Solvent Atoms84
Heterogen Atoms147

Software

Software
Software NamePurpose
MAR345data collection
PHASERphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling