1A8Q

BROMOPEROXIDASE A1


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1BROPDB ENTRY 1BRO

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
182.0 M AMMONIUM SULFATE 50MM TRIS/HCL PH 8.0
Crystal Properties
Matthews coefficientSolvent content
2.8557

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 80.77α = 90
b = 80.77β = 90
c = 91.87γ = 120
Symmetry
Space GroupP 63

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHMIRROR1996-07-09M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONMPG/DESY, HAMBURG BEAMLINE BW6MPG/DESY, HAMBURGBW6

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
11.752390.80.06517.82.83115814.25
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)
11.751.8390.60.14710.42.5

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-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1BRO1.757031158156690.80.1580.1690.182RANDOM15.02
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_tor29.8
p_staggered_tor14.3
p_planar_tor4.3
p_scangle_it3.41
p_scbond_it2.2
p_mcangle_it2.03
p_mcbond_it1.41
p_multtor_nbd0.252
p_singtor_nbd0.176
p_chiral_restr0.137
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.8
p_staggered_tor14.3
p_planar_tor4.3
p_scangle_it3.41
p_scbond_it2.2
p_mcangle_it2.03
p_mcbond_it1.41
p_multtor_nbd0.252
p_singtor_nbd0.176
p_chiral_restr0.137
p_xyhbond_nbd0.135
p_planar_d0.034
p_angle_d0.027
p_plane_restr0.021
p_bond_d0.014
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 Atoms2143
Nucleic Acid Atoms
Solvent Atoms207
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
CCP4model building
REFMACrefinement
CCP4phasing