3I5T | pdb_00003i5t

CRYSTAL STRUCTURE OF AMINOTRANSFERASE PRK07036 FROM Rhodobacter sphaeroides KD131


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP5.5294100MM BIS-TRIS-HCL, PH 5.5, 25% PEG3350, 200MM MAGNESIUM CHLORIDE HEXAHYDRATE, 10% GLYCEROL, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K
Crystal Properties
Matthews coefficientSolvent content
2.1242.09

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.129α = 103.79
b = 63.28β = 100.76
c = 69.752γ = 107.08
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDADSC QUANTUM 315MIRRORS2009-06-26MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X29ANSLSX29A

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
1250880.0568.71.657197-522.464
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)
122.0771.60.242.81.6

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSADTHROUGHOUT22049626158789.650.182270.180540.180.23440.23RANDOM29.321
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]
-1.790.25-0.370.63-1.790.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.384
r_dihedral_angle_4_deg19.727
r_dihedral_angle_3_deg15.572
r_scangle_it6.69
r_dihedral_angle_1_deg5.992
r_scbond_it4.84
r_mcangle_it3.61
r_mcbond_it2.636
r_angle_refined_deg1.209
r_nbtor_refined0.297
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6711
Nucleic Acid Atoms
Solvent Atoms593
Heterogen Atoms32

Software

Software
Software NamePurpose
SHELXDphasing
REFMACrefinement
DENZOdata reduction
HKL-2000data scaling