4FA5

Crystal Structure of WT MauG in Complex with Pre-Methylamine Dehydrogenase Aged 20 Days


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3L4M 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.42930.1M MES pH 6.4, 0.1M sodium acetate, 22-26 % w/v PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2845.94

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.53α = 109.94
b = 83.52β = 91.54
c = 107.78γ = 105.78
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 300 mm CCDBIOMORPH MIRRORS (KIRKPATRICK- BAEZ CONFIGURATION)2011-06-29MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-D1.03320APS23-ID-D

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge 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
11.945097.20.08621.13.9132248128546-3
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)
11.941.9988.50.4432.443.5

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-Work (Depositor)R-Work (DCC)R-Free (Depositor)R-Free (DCC)R-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONFOURIER SYNTHESISTHROUGHOUT3L4M1.9444.49122133119177628397.580.15420.151560.170.203690.21RANDOM33.226
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]
0.191.10.061.39-0.28-1.17
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.694
r_dihedral_angle_4_deg19.033
r_dihedral_angle_3_deg15.257
r_dihedral_angle_1_deg6.63
r_scangle_it4.282
r_scbond_it2.892
r_angle_refined_deg2.111
r_mcangle_it1.689
r_mcbond_it1.058
r_chiral_restr0.137
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13288
Nucleic Acid Atoms
Solvent Atoms1305
Heterogen Atoms213

Software

Software
Software NamePurpose
Blu-Icedata collection
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
REFMACphasing