2J0R | pdb_00002j0r

Structure of the haem-chaperone Proteobacteria-protein HemS


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 2J0PPDB ENTRY 2J0P

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1100MM BICINE PH 9, 2.45M AMMONIUM SULPHATE, 5% PEG 400
Crystal Properties
Matthews coefficientSolvent content
1.9235.55

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.022α = 90
b = 68.269β = 90
c = 73.62γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray98CCDADSC CCDMIRROR2006-03-13MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-2ESRFID14-2

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
11.9301000.0917.97.825260217.6
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)
11.921000.355.28.2

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 2J0P1.950.0623971128999.90.1910.1890.20.2330.24RANDOM15.32
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]
-0.661.78-1.12
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.275
r_dihedral_angle_3_deg15.637
r_dihedral_angle_4_deg8.076
r_dihedral_angle_1_deg6.931
r_scangle_it2.836
r_scbond_it1.809
r_angle_refined_deg1.367
r_mcangle_it1.073
r_mcbond_it0.864
r_nbtor_refined0.3
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2666
Nucleic Acid Atoms
Solvent Atoms134
Heterogen Atoms86

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
PHASERphasing