3M2E

Crystallographic and Single Crystal Spectral Analysis of the Peroxidase Ferryl Intermediate


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16277.210uL (350-400uM protein), 22% MPD, 50mM tris phoshate buffer pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 277.2K
Crystal Properties
Matthews coefficientSolvent content
2.7160.67

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 107.709α = 90
b = 75.146β = 90
c = 51.493γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray65CCDMARMOSAIC 325 mm CCD2009-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSSRL BEAMLINE BL9-2SSRLBL9-2

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
11.45095.50.0910.09112.53.177965
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)
1.41.4295.50.5220.5222.43.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONAB INITIOFREE R1.45075507910.11660.1166RANDOM
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]
Coordinate Error
Structure Solution MethodRefinement High ResolutionRefinement Low Resolution
72206.942964
RMS Deviations
KeyRefinement Restraint Deviation
s_approx_iso_adps0.105
s_zero_chiral_vol0.066
s_non_zero_chiral_vol0.066
s_anti_bump_dis_restr0.064
s_similar_adp_cmpnt0.047
s_angle_d0.031
s_from_restr_planes0.0284
s_bond_d0.021
s_rigid_bond_adp_cmpnt0.004
s_similar_dist
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2356
Nucleic Acid Atoms
Solvent Atoms630
Heterogen Atoms48

Software

Software
Software NamePurpose
MOSFLMdata reduction
SHELXmodel building
SHELXL-97refinement
HKL-2000data scaling
SHELXphasing