3M7B

Crystal Structure of Plant SLAC1 homolog TehA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.829828% PEG600,50mM Hepe-Na pH7.8, 1mM ZnSO4, soaked in 28% PEG600, pH2.4 100mM Lactate, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.4163.93

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 95.777α = 90
b = 95.777β = 90
c = 136.207γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4MIRRORS2009-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4ANSLSX4A

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
11.5251000.04419.66.77477419.4
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)
1.51.5399.90.313.6

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 DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT1.52574221374399.50.1390.1380.158RANDOM23.723
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]
0.320.160.32-0.48
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.844
r_dihedral_angle_4_deg17.45
r_dihedral_angle_3_deg12.357
r_sphericity_free7.134
r_dihedral_angle_1_deg4.38
r_scangle_it4.157
r_sphericity_bonded2.883
r_scbond_it2.769
r_angle_other_deg2.065
r_mcangle_it1.887
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg32.844
r_dihedral_angle_4_deg17.45
r_dihedral_angle_3_deg12.357
r_sphericity_free7.134
r_dihedral_angle_1_deg4.38
r_scangle_it4.157
r_sphericity_bonded2.883
r_scbond_it2.769
r_angle_other_deg2.065
r_mcangle_it1.887
r_angle_refined_deg1.498
r_rigid_bond_restr1.313
r_mcbond_it1.19
r_mcbond_other0.54
r_chiral_restr0.221
r_bond_refined_d0.013
r_gen_planes_refined0.007
r_gen_planes_other0.001
r_bond_other_d
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
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2461
Nucleic Acid Atoms
Solvent Atoms169
Heterogen Atoms80

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
ADSCdata collection
HKL-2000data reduction
HKL-2000data scaling