3N0S

Crystal structure of BA2930 mutant (H183A) in complex with AcCoA


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3KZL 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52930.1M HEPES-Na, 17%w/v PEG 3350, 0.18Molal MgCl2, 1%w/v CHAPS, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2445.02

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 72.036α = 90
b = 109.441β = 111.86
c = 74.048γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDBe Lenses2010-03-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-G0.9786APS21-ID-G

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.155099.10.090.09163.35792557925-3
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.152.1995.90.4870.4871.92.8

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3KZL2.15505445954459290799.040.175830.172990.22794RANDOM12.489
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]
1.311.07-1.821.31
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.486
r_dihedral_angle_3_deg17.612
r_dihedral_angle_4_deg16.652
r_dihedral_angle_1_deg6.159
r_scangle_it4.735
r_scbond_it3.088
r_mcangle_it1.81
r_angle_refined_deg1.714
r_angle_other_deg1.412
r_mcbond_it0.984
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg39.486
r_dihedral_angle_3_deg17.612
r_dihedral_angle_4_deg16.652
r_dihedral_angle_1_deg6.159
r_scangle_it4.735
r_scbond_it3.088
r_mcangle_it1.81
r_angle_refined_deg1.714
r_angle_other_deg1.412
r_mcbond_it0.984
r_mcbond_other0.197
r_chiral_restr0.114
r_bond_refined_d0.021
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.002
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_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8260
Nucleic Acid Atoms
Solvent Atoms374
Heterogen Atoms221

Software

Software
Software NamePurpose
MAR345dtbdata collection
HKL-3000phasing
MOLREPphasing
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling