3WL2

Monoclinic Lysozyme at 0.96 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP4.729850mM Sodium Acetate pH4.7, 20% Ethylene glycol, 0.4M Sodium nitrate, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
1.7931.43

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 27.353α = 90
b = 62.563β = 90.11
c = 60.09γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100PIXELDECTRIS PILATUS 200K2013-09-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1ROTATING ANODERIGAKU MICROMAX-007 HF1.5418

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
10.9630.045910.054123121111914
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
10.96

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT0.9630.045111914106293562190.890.161380.15960.19532RANDOM19.258
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]
-0.040.050.020.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.807
r_sphericity_free27.433
r_dihedral_angle_4_deg20.45
r_sphericity_bonded15.776
r_dihedral_angle_3_deg12.591
r_rigid_bond_restr9.121
r_dihedral_angle_1_deg7.928
r_long_range_B_refined6.158
r_long_range_B_other5.923
r_scangle_other5.732
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.807
r_sphericity_free27.433
r_dihedral_angle_4_deg20.45
r_sphericity_bonded15.776
r_dihedral_angle_3_deg12.591
r_rigid_bond_restr9.121
r_dihedral_angle_1_deg7.928
r_long_range_B_refined6.158
r_long_range_B_other5.923
r_scangle_other5.732
r_scbond_it5.171
r_scbond_other5.171
r_mcbond_it4.307
r_mcbond_other4.305
r_mcangle_it4.039
r_mcangle_other4.037
r_angle_other_deg2.329
r_angle_refined_deg1.914
r_chiral_restr0.138
r_bond_refined_d0.021
r_gen_planes_refined0.011
r_gen_planes_other0.01
r_bond_other_d0.001
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2000
Nucleic Acid Atoms
Solvent Atoms377
Heterogen Atoms46

Software

Software
Software NamePurpose
CrystalCleardata collection
MOLREPphasing
REFMACrefinement
CrystalCleardata reduction
CrystalCleardata scaling