7RZ0

Hen egg-white lysozyme with ionic liquid ethanolammonium formate 6.7 mol%


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 7JMU 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP293.15ethanolammonium formate 6.7 mol% (ca. 30wt%) in water
Crystal Properties
Matthews coefficientSolvent content
1.9737.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 76.79α = 90
b = 76.79β = 90
c = 38.31γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210r2018-05-02MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAUSTRALIAN SYNCHROTRON BEAMLINE MX10.95370Australian SynchrotronMX1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)CC (Half)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
11.3838.421000.99816.213.923925
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)CC (Half)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.381.411000.943

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (All)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT7JMU1.3838.4222701122399.9920.1460.14390.175811.827
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]
0.8910.891-1.782
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.758
r_dihedral_angle_4_deg19.261
r_dihedral_angle_3_deg12.907
r_dihedral_angle_1_deg6.182
r_rigid_bond_restr5.373
r_scangle_it3.471
r_scangle_other3.454
r_lrange_it3.376
r_lrange_other3.32
r_scbond_it2.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg30.758
r_dihedral_angle_4_deg19.261
r_dihedral_angle_3_deg12.907
r_dihedral_angle_1_deg6.182
r_rigid_bond_restr5.373
r_scangle_it3.471
r_scangle_other3.454
r_lrange_it3.376
r_lrange_other3.32
r_scbond_it2.96
r_scbond_other2.942
r_angle_refined_deg2.055
r_mcangle_other1.881
r_mcangle_it1.818
r_mcbond_it1.598
r_mcbond_other1.459
r_angle_other_deg0.734
r_symmetry_nbd_refined0.342
r_nbd_other0.3
r_symmetry_xyhbond_nbd_refined0.26
r_nbd_refined0.236
r_symmetry_nbd_other0.214
r_nbtor_refined0.185
r_chiral_restr0.122
r_xyhbond_nbd_refined0.114
r_xyhbond_nbd_other0.11
r_symmetry_nbtor_other0.084
r_bond_refined_d0.014
r_gen_planes_refined0.012
r_gen_planes_other0.002
r_bond_other_d0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1000
Nucleic Acid Atoms
Solvent Atoms114
Heterogen Atoms19

Software

Software
Software NamePurpose
REFMACrefinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing