3PXW | pdb_00003pxw

Crystal Structure of Ferrous NO Adduct of MauG in Complex with Pre-Methylamine Dehydrogenase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.42930.1M MES pH 6.4, 0.1M sodium acetate, 23-35 % w/v PEG 8000, vapor diffusion, hanging drop, temperature 293K, VAPOR DIFFUSION, HANGING DROP
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)2010-08-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 23-ID-BAPS23-ID-B

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
12.115096.20.0888.2441.995254-325.5
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)
2.112.1595.80.3622.1531.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 REPLACEMENTTHROUGHOUT2.1144.499483690417481095.30.1920.1890.19350.2420.2476RANDOM BASED ON R-FREE FOR 3L4M25.5
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]
1.531.720.330.87-0.27-1.63
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.434
r_dihedral_angle_4_deg16.054
r_dihedral_angle_3_deg13.813
r_dihedral_angle_1_deg5.708
r_scangle_it1.57
r_angle_refined_deg1.328
r_scbond_it0.97
r_mcangle_it0.627
r_mcbond_it0.335
r_chiral_restr0.09
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms13231
Nucleic Acid Atoms
Solvent Atoms1222
Heterogen Atoms216

Software

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