1MO9

NADPH DEPENDENT 2-KETOPROPYL COENZYME M OXIDOREDUCTASE/CARBOXYLASE COMPLEXED WITH 2-KETOPROPYL COENZYME M


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52940.17M ammonium acetate, 0.085M Tris-HCl ph 8.5 25.5% polyethylene glycol 4000, 15% glycerol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.3748.18

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 87.98α = 90
b = 60.12β = 102.5
c = 105.6γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray93IMAGE PLATEMAR scanner 345 mm plateflat mirrors2000-02-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-10.78SSRLBL9-1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (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
11.6520129754129754

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRASTHROUGHOUT1.6519.92129754123985621995.60.18920.1880.1880.213Random19
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]
-2.030.891.140.34
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.2
c_mcangle_it1.5
c_angle_deg1.3
c_mcbond_it1
c_improper_angle_d0.79
c_bond_d0.005
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8046
Nucleic Acid Atoms
Solvent Atoms984
Heterogen Atoms128

Software

Software
Software NamePurpose
Blu-Icedata collection
MOSFLMdata reduction
DENZOdata reduction
SCALEPACKdata scaling
SCALAdata scaling
SOLVEphasing
DMmodel building
WARPmodel building
CNSrefinement
CCP4data scaling
DMphasing
ARP/wARPmodel building