1A7U

CHLOROPEROXIDASE T


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.81.8 M AMMONIUM SULFATE PH 7.8.
Crystal Properties
Matthews coefficientSolvent content
2.856.2

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 126.56α = 90
b = 126.56β = 90
c = 126.56γ = 90
Symmetry
Space GroupP 21 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray283IMAGE PLATEMARRESEARCHMIRROR1996-11-19M
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
11.752795.70.07915.836521815.7
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)
1.751.8389.70.1972

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 1BRO1.759065218331495.70.1490.1520.176RANDOM16.5
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_tor30.7
p_staggered_tor14.6
p_planar_tor4
p_scangle_it3.12
p_scbond_it2.12
p_mcangle_it2
p_mcbond_it1.38
p_multtor_nbd0.253
p_singtor_nbd0.168
p_chiral_restr0.146
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.7
p_staggered_tor14.6
p_planar_tor4
p_scangle_it3.12
p_scbond_it2.12
p_mcangle_it2
p_mcbond_it1.38
p_multtor_nbd0.253
p_singtor_nbd0.168
p_chiral_restr0.146
p_xyhbond_nbd0.098
p_planar_d0.032
p_angle_d0.028
p_plane_restr0.023
p_bond_d0.013
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 Atoms4290
Nucleic Acid Atoms
Solvent Atoms399
Heterogen Atoms

Software

Software
Software NamePurpose
CCP4model building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
CCP4phasing