3QH0

X-ray crystal structure of palmitic acid bound to the cyclooxygenase channel of cyclooxygenase-2


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1CVUPDB ENTRY 1CVU

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.529623-34% Polyacrylic acid 5100, 100mM HEPES pH 7.5, 20mM MgCl2, VAPOR DIFFUSION, SITTING DROP, temperature 296K
Crystal Properties
Matthews coefficientSolvent content
2.5752.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 121.906α = 90
b = 130.888β = 90
c = 179.968γ = 90
Symmetry
Space GroupI 2 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102009-11-05MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONCHESS BEAMLINE A10.9769CHESSA1

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
12.120980.09613.55.6820537792824.9
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)
12.12.2196.80.5622.95.411717

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1CVU2.1208205377928412297.90.2110.161450.159470.19894RANDOM28.188
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]
-0.050.05
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.361
r_dihedral_angle_4_deg14.88
r_dihedral_angle_3_deg13.632
r_dihedral_angle_1_deg5.692
r_scangle_it3.063
r_scbond_it1.841
r_angle_refined_deg1.329
r_mcangle_it0.97
r_mcbond_it0.502
r_chiral_restr0.093
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.361
r_dihedral_angle_4_deg14.88
r_dihedral_angle_3_deg13.632
r_dihedral_angle_1_deg5.692
r_scangle_it3.063
r_scbond_it1.841
r_angle_refined_deg1.329
r_mcangle_it0.97
r_mcbond_it0.502
r_chiral_restr0.093
r_bond_refined_d0.011
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms8833
Nucleic Acid Atoms
Solvent Atoms753
Heterogen Atoms377

Software

Software
Software NamePurpose
Adxvdata processing
PHASERphasing
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling