1A88

CHLOROPEROXIDASE L


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
18.22.0 M AMMONIUM SULFATE 100MM TRIS/HCL PH 8.2
Crystal Properties
Matthews coefficientSolvent content
2.7955.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 176.5α = 90
b = 176.5β = 90
c = 64γ = 90
Symmetry
Space GroupI 4

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHMIRROR1995-03-26M
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
11.944.284.70.07813.426593416.2
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)
1.91.9974.40.2055.21.5

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 1A8Q1.913065934332584.70.160.160.193RANDOM22.4
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.9
p_staggered_tor16.6
p_planar_tor3.9
p_scangle_it3.09
p_mcangle_it1.78
p_scbond_it1.55
p_mcbond_it1.26
p_multtor_nbd0.249
p_singtor_nbd0.174
p_chiral_restr0.135
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor34.9
p_staggered_tor16.6
p_planar_tor3.9
p_scangle_it3.09
p_mcangle_it1.78
p_scbond_it1.55
p_mcbond_it1.26
p_multtor_nbd0.249
p_singtor_nbd0.174
p_chiral_restr0.135
p_xyhbond_nbd0.118
p_planar_d0.035
p_angle_d0.029
p_plane_restr0.024
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 Atoms6315
Nucleic Acid Atoms
Solvent Atoms507
Heterogen Atoms

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing