1UZ2

The Cys121Ser Mutant of Beta-Lactoglobulin


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.5HANGING DROPS WITH 20 MG/ML PROTEIN PLUS APPROX 2M AMMONIUM SULPHATE, 10MM HEPES, PH 7.5
Crystal Properties
Matthews coefficientSolvent content
2.09339.42

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 55.69α = 90
b = 80.47β = 90
c = 66.59γ = 90
Symmetry
Space GroupC 2 2 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2003-02-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
11.954699.50.0765.75.711241
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)
11.95299.50.232.6

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 1QG51.9545.641057457799.20.2130.2670.267RANDOM35.58
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]
-2.114.31-2.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.167
r_scangle_it5.777
r_scbond_it3.328
r_mcangle_it2.527
r_angle_refined_deg2.061
r_mcbond_it1.42
r_angle_other_deg1.008
r_nbd_other0.247
r_nbd_refined0.225
r_symmetry_hbond_refined0.214
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_1_deg8.167
r_scangle_it5.777
r_scbond_it3.328
r_mcangle_it2.527
r_angle_refined_deg2.061
r_mcbond_it1.42
r_angle_other_deg1.008
r_nbd_other0.247
r_nbd_refined0.225
r_symmetry_hbond_refined0.214
r_symmetry_vdw_other0.204
r_symmetry_vdw_refined0.197
r_xyhbond_nbd_refined0.187
r_chiral_restr0.14
r_nbtor_other0.094
r_bond_refined_d0.025
r_gen_planes_refined0.009
r_bond_other_d0.002
r_gen_planes_other0.002
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1252
Nucleic Acid Atoms
Solvent Atoms70
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing