3ORV | pdb_00003orv

Crystal Structure of the Y294H-MauG/pre-Methylamine Dehydrogenase Complex


X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.4293Drops contained 1uL protein with 2uL reservoir solution. Protein solution: 100uM Y294H-MauG and 50uM preMADH in 10mM potassium phosphate pH 7.5. Reservoir solution contained: 24-26 % w/v PEG 8000, 0.1 M sodium acetate, 0.1 M MES pH 6.4., VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.2745.89

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.527α = 109.94
b = 83.524β = 91.54
c = 107.782γ = 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)2009-11-14MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-DAPS23-ID-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
11.915095.60.0813.63.7132062126251-3
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)
11.911.9570.60.42522.26557

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT3L4M1.9144.49127728119911631893.90.1410.1390.160.1870.2RANDOM BASED ON R-FREE FOR 3L4M28.71
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]
-0.030.04-0.010.060.040.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.497
r_dihedral_angle_4_deg18.696
r_dihedral_angle_3_deg14.957
r_dihedral_angle_1_deg6.427
r_scangle_it5.023
r_scbond_it3.311
r_angle_refined_deg2.078
r_mcangle_it1.978
r_mcbond_it1.187
r_chiral_restr0.192
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13215
Nucleic Acid Atoms
Solvent Atoms1301
Heterogen Atoms262

Software

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