2VWA | pdb_00002vwa

Crystal structure of a sporozoite protein essential for liver stage development of malaria parasite


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1PROTEIN WAS CRYSTALLIZED FROM 0.1 M MES PH 6.5, 12% PEG 20,000 AND 0.01 M DTT
Crystal Properties
Matthews coefficientSolvent content
3.4164

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 82.544α = 90
b = 38.274β = 90.25
c = 145.696γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHMSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM14ESRFBM14

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
12.52599.80.0929.659.9321312
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)
12.52.5999.40.298.19

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 DIFFRACTIONSADTHROUGHOUTNONE2.52530400161999.30.2230.220.21780.2710.2691RANDOM19.96
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]
-0.670.131.34-0.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg44.725
r_dihedral_angle_3_deg19.009
r_dihedral_angle_4_deg15.612
r_dihedral_angle_1_deg4.906
r_scangle_it4.435
r_scbond_it3.037
r_mcangle_it1.738
r_angle_refined_deg1.476
r_mcbond_it1.157
r_nbtor_refined0.304
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5004
Nucleic Acid Atoms
Solvent Atoms135
Heterogen Atoms300

Software

Software
Software NamePurpose
HKL-2000data reduction
HKL-2000data scaling
SHELXDphasing
PHENIXphasing
REFMACrefinement