2AW5

Crystal structure of a human malic enzyme


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.4293PEG 1K, Glycerol, pH 7.4, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.554.519791

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 152.505α = 90
b = 136.963β = 121.75
c = 117.84γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2005-08-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.979SLSX10SA

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
12.537.4597.87104769400
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.52.6497.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUT2.537.365880352097.680.209840.209840.20740.2559RANDOM60.395
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]
-4.82-3.122.28-0.74
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.739
r_dihedral_angle_4_deg19.715
r_dihedral_angle_3_deg18.007
r_scangle_it7.723
r_dihedral_angle_1_deg5.965
r_scbond_it5.406
r_mcangle_it3.06
r_mcbond_it1.837
r_angle_refined_deg1.43
r_angle_other_deg0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg36.739
r_dihedral_angle_4_deg19.715
r_dihedral_angle_3_deg18.007
r_scangle_it7.723
r_dihedral_angle_1_deg5.965
r_scbond_it5.406
r_mcangle_it3.06
r_mcbond_it1.837
r_angle_refined_deg1.43
r_angle_other_deg0.91
r_mcbond_other0.602
r_symmetry_vdw_refined0.261
r_nbd_refined0.228
r_symmetry_hbond_refined0.192
r_nbtor_refined0.187
r_symmetry_vdw_other0.186
r_nbd_other0.18
r_xyhbond_nbd_refined0.163
r_chiral_restr0.09
r_nbtor_other0.089
r_xyhbond_nbd_other0.018
r_bond_refined_d0.012
r_gen_planes_refined0.005
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_refined
r_metal_ion_other
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 Atoms11920
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
PHASERphasing