1BRO

BROMOPEROXIDASE A2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
181.8 M AMMONIUM SULFATE PH 8.0.
Crystal Properties
Matthews coefficientSolvent content
2.856.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.5α = 90
b = 126.5β = 90
c = 126.5γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray263AREA DETECTORSIEMENS-NICOLET X1001993-03-09M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU RUH2R

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
11.9944.796.30.083.345014
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)
1.992.051.990.2842.112.05

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS REPLACEMENT2.05104132198.227.84
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.657
p_staggered_tor15.433
p_planar_tor2.579
p_scangle_it2.057
p_mcangle_it1.595
p_scbond_it1.508
p_mcbond_it0.999
p_multtor_nbd0.267
p_singtor_nbd0.183
p_chiral_restr0.174
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.657
p_staggered_tor15.433
p_planar_tor2.579
p_scangle_it2.057
p_mcangle_it1.595
p_scbond_it1.508
p_mcbond_it0.999
p_multtor_nbd0.267
p_singtor_nbd0.183
p_chiral_restr0.174
p_xyhbond_nbd0.169
p_angle_d0.058
p_planar_d0.058
p_bond_d0.021
p_plane_restr0.015
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4294
Nucleic Acid Atoms
Solvent Atoms235
Heterogen Atoms

Software

Software
Software NamePurpose
CCP4model building
PROLSQrefinement
XENGENdata reduction
CCP4data scaling
ROTAVATAdata scaling
CCP4phasing