2GH1

Crystal Structure of the putative SAM-dependent methyltransferase BC2162 from Bacillus cereus, Northeast Structural Genomics Target BcR20.


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1MICROBATCH4277100 mM Sodium Citrate, 5.76M Potassium Acetate, and 5 mM DTT. , pH 4.0, Microbatch., temperature 277K
Crystal Properties
Matthews coefficientSolvent content
4.1570.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 90.889α = 90
b = 90.889β = 90
c = 122.319γ = 120
Symmetry
Space GroupP 32

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2006-03-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X4C0.9795NSLSX4C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
12.529.7599.50.110.08812.293.8391163892131.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.52.591000.5420.5342.93.73921

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)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 DIFFRACTIONSADTHROUGHOUT2.529.75223911634490346888.20.1970.1950.1950.227RANDOM39.4
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]
1.044.611.04-2.07
RMS Deviations
KeyRefinement Restraint Deviation
c_dihedral_angle_d23.3
c_angle_deg1.1
c_improper_angle_d0.72
c_bond_d0.007
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4512
Nucleic Acid Atoms
Solvent Atoms248
Heterogen Atoms20

Software

Software
Software NamePurpose
CNSrefinement
ADSCdata collection
HKL-2000data scaling
SnBphasing
SOLVEphasing
RESOLVEphasing
XTALVIEWrefinement