2J18 | pdb_00002j18

Chloroperoxidase mixture of ferric and ferrous states (low dose data set)


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CPOPDB ENTRY 1CPO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
13.450MM KBR, 20% PEG3000, 0.1 M SODIUM CITRATE PH3.4, pH 3.40
Crystal Properties
Matthews coefficientSolvent content
2.652

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 57.73α = 90
b = 150.46β = 90
c = 100.75γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray90CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SASLSX10SA

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
11.752095.50.1310.94.3185512319.7
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)
11.751.895.30.396.33.6

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)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 REPLACEMENTTHROUGHOUTPDB ENTRY 1CPO1.7519.7541005215895.50.1750.1740.170.2060.2RANDOM14.27
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]
0.41-1.110.7
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.576
r_dihedral_angle_4_deg16.598
r_dihedral_angle_3_deg11.615
r_dihedral_angle_1_deg5.68
r_scangle_it2.852
r_scbond_it1.827
r_angle_refined_deg1.376
r_mcangle_it1.114
r_mcbond_it0.681
r_nbtor_refined0.314
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2316
Nucleic Acid Atoms
Solvent Atoms360
Heterogen Atoms249

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling