Experiment: 4AKP

 4AKP

Mutations in the neighbourhood of CotA-laccase trinuclear site: E498T mutant


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1W6LPDB ENTRY 1W6L

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
15.58 % PEG 4K, 0.1 M SODIUM CITRATE PH5.5, 26 % ISOPROPANOL
Crystal Properties
Matthews coefficientSolvent content
3.5665.4

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.898α = 90
b = 101.898β = 90
c = 136.931γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 2102007-04-20MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-1ESRFID14-1

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
1288.3999.60.075.1558792.2
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)
122.1199.70.353.6

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 1W6L244.1152997284099.590.178630.176710.21497RANDOM25.649
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
r_dihedral_angle_2_deg34.233
r_dihedral_angle_4_deg16.827
r_dihedral_angle_3_deg12.804
r_dihedral_angle_1_deg6.275
r_scangle_it2.184
r_scbond_it1.413
r_angle_refined_deg1.143
r_mcangle_it0.947
r_mcbond_it0.552
r_nbtor_refined0.308
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4069
Nucleic Acid Atoms
Solvent Atoms469
Heterogen Atoms54

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
MOLREPphasing