2D4Y

Crystal structure of a 49K fragment of HAP1 (FlgK)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION5.528914-15% PEG 8000, 20-25% isopropanol, 0.1M citrate, pH 5.5, VAPOR DIFFUSION, temperature 289K
Crystal Properties
Matthews coefficientSolvent content
2.4549.78

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.928α = 90
b = 99.697β = 90
c = 109.645γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2003-02-06MSINGLE WAVELENGTH
21x-ray100CCDMARRESEARCH2003-02-06MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSPRING-8 BEAMLINE BL41XU1.0394SPring-8BL41XU
2SYNCHROTRONSPRING-8 BEAMLINE BL41XU0.9797, 0.9799, 0.9735, 0.9843SPring-8BL41XU

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
1,22.17597.80.06319.25.55630256302
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)
2.12.2197.70.3254.65.59113

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 DIFFRACTIONMADTHROUGHOUT2.174.545630256302284497.780.220640.220640.218850.25504RANDOM42.346
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]
0.11-0.790.68
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.757
r_scangle_it4.128
r_dihedral_angle_1_deg3.467
r_scbond_it2.482
r_mcangle_it1.685
r_angle_refined_deg1.356
r_mcbond_it0.902
r_symmetry_hbond_refined0.386
r_xyhbond_nbd_refined0.285
r_nbd_refined0.269
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg16.757
r_scangle_it4.128
r_dihedral_angle_1_deg3.467
r_scbond_it2.482
r_mcangle_it1.685
r_angle_refined_deg1.356
r_mcbond_it0.902
r_symmetry_hbond_refined0.386
r_xyhbond_nbd_refined0.285
r_nbd_refined0.269
r_symmetry_vdw_refined0.222
r_chiral_restr0.091
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d
r_angle_other_deg
r_dihedral_angle_2_deg
r_dihedral_angle_4_deg
r_gen_planes_other
r_nbd_other
r_nbtor_refined
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6441
Nucleic Acid Atoms
Solvent Atoms775
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
SOLVEphasing