2X49

Crystal structure of the C-terminal domain of InvA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.515-20 % PEG 500, 0.05 M CACL2, 0.1 M CITRATE PH 5.5
Crystal Properties
Matthews coefficientSolvent content
1.9436.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.991α = 90
b = 57.413β = 90
c = 113.87γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCDVERTICALLY FOCUSSING MIRROR2008-12-05MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCLSI BEAMLINE 08ID-1CLSI08ID-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
11.53093.30.0111.44.544795217.2
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)
11.51.5793.30.0221.9

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 DIFFRACTIONMADTHROUGHOUTNONE1.525.5142455227993.10.193460.19180.22516RANDOM15.296
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]
0.640.42-1.06
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.556
r_dihedral_angle_4_deg19.454
r_dihedral_angle_3_deg14.326
r_dihedral_angle_1_deg5.75
r_scangle_it4.422
r_scbond_it2.779
r_angle_other_deg2.478
r_angle_refined_deg1.651
r_mcangle_it1.536
r_mcbond_it0.859
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.556
r_dihedral_angle_4_deg19.454
r_dihedral_angle_3_deg14.326
r_dihedral_angle_1_deg5.75
r_scangle_it4.422
r_scbond_it2.779
r_angle_other_deg2.478
r_angle_refined_deg1.651
r_mcangle_it1.536
r_mcbond_it0.859
r_mcbond_other0.285
r_chiral_restr0.094
r_bond_refined_d0.017
r_gen_planes_refined0.008
r_gen_planes_other0.003
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_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 Atoms2679
Nucleic Acid Atoms
Solvent Atoms292
Heterogen Atoms12

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
autoSHARPphasing