2X4A

Crystal structure of the C-terminal domain of InvA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
110.50.2 M LISO4, 0.1 M CAPS PH 10.5, 1.2 M NAH2PO4/0.8M K2HPO4
Crystal Properties
Matthews coefficientSolvent content
3.0459.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.17α = 90
b = 79.17β = 90
c = 127.71γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plateMIRRORS2009-09-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF

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
12.56896.50.0612.64.3155614
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)
12.52.6576.20.2344.1

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 2X492.5446.731482777999.10.2090.2060.264RANDOM18.61
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]
0.730.370.73-1.1
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.05
r_dihedral_angle_4_deg19.766
r_dihedral_angle_3_deg18.362
r_dihedral_angle_1_deg6.815
r_scangle_it3.735
r_scbond_it2.371
r_angle_refined_deg1.812
r_mcangle_it1.458
r_angle_other_deg0.994
r_mcbond_it0.775
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.05
r_dihedral_angle_4_deg19.766
r_dihedral_angle_3_deg18.362
r_dihedral_angle_1_deg6.815
r_scangle_it3.735
r_scbond_it2.371
r_angle_refined_deg1.812
r_mcangle_it1.458
r_angle_other_deg0.994
r_mcbond_it0.775
r_mcbond_other0.165
r_chiral_restr0.097
r_bond_refined_d0.02
r_gen_planes_refined0.007
r_bond_other_d0.001
r_gen_planes_other0.001
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_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 Atoms2633
Nucleic Acid Atoms
Solvent Atoms78
Heterogen Atoms24

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing