1UKC

Crystal Structure of Aspergillus niger EstA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP627715% PEG 6K, 100mM AmSO4, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.0169.33

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 167.489α = 90
b = 167.489β = 90
c = 112.827γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42000-03-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.933ESRFID14-2

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.1301000.0637.63.910473040

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 REPLACEMENTTHROUGHOUTChimera model built from 1THG and 1MAA2.130103714100699.990.157790.157540.18412RANDOM26.572
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]
-1.13-0.56-1.131.69
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.759
r_scangle_it3.137
r_scbond_it1.952
r_angle_refined_deg1.287
r_mcangle_it1.117
r_mcbond_it0.582
r_symmetry_hbond_refined0.281
r_nbd_refined0.228
r_symmetry_vdw_refined0.194
r_xyhbond_nbd_refined0.169
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg5.759
r_scangle_it3.137
r_scbond_it1.952
r_angle_refined_deg1.287
r_mcangle_it1.117
r_mcbond_it0.582
r_symmetry_hbond_refined0.281
r_nbd_refined0.228
r_symmetry_vdw_refined0.194
r_xyhbond_nbd_refined0.169
r_chiral_restr0.09
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_3_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_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms7939
Nucleic Acid Atoms
Solvent Atoms1149
Heterogen Atoms289

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
AMoREphasing