1QJ3

Crystal structure of 7,8-diaminopelargonic acid synthase in complex with 7-keto-8-aminopelargonic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.529325% PEG-4000, 20% MPD, 100MM HEPES PH7.5, 5MM KAPA (7-KETO-8-AMINOPELARGONIC ACID), 20 DEGREES C, MICROSEEDING., pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.0630

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.97α = 90
b = 55.94β = 95.69
c = 120.84γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU FR-D

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
12.72099.90.10417.65.821479242.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.72.8299.70.3265.4

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONOTHERTHROUGHOUT2.7202147999.90.2250.279RANDOM51.8
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.4
p_staggered_tor18.7
p_special_tor15
p_scangle_it8.13
p_scbond_it6.406
p_mcangle_it3.254
p_planar_tor2.9
p_mcbond_it1.977
p_multtor_nbd0.262
p_singtor_nbd0.188
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.4
p_staggered_tor18.7
p_special_tor15
p_scangle_it8.13
p_scbond_it6.406
p_mcangle_it3.254
p_planar_tor2.9
p_mcbond_it1.977
p_multtor_nbd0.262
p_singtor_nbd0.188
p_xyhbond_nbd0.18
p_chiral_restr0.113
p_angle_d0.033
p_planar_d0.03
p_plane_restr0.0174
p_bond_d0.009
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6398
Nucleic Acid Atoms
Solvent Atoms94
Heterogen Atoms58

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing