2FLS

Crystal structure of Human Glutaredoxin 2 complexed with glutathione


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP3.52930.1 M citrate, 25% PEG 3350, pH 3.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.3247.05

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 60.201α = 90
b = 60.201β = 90
c = 67.958γ = 120
Symmetry
Space GroupP 32 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCH2005-12-09MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X10SA0.9184SLSX10SA

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
12.0541.381000.11513.55.99322932229
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.052.161002.55.87834

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 2CQ92.0541.388589858944897.110.1920.192380.190450.2309RANDOM23.02
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]
0.870.430.87-1.3
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.601
r_dihedral_angle_4_deg18.745
r_dihedral_angle_3_deg13.074
r_scangle_it7.237
r_dihedral_angle_1_deg6.543
r_scbond_it6.23
r_mcangle_it3.777
r_mcbond_it2.754
r_angle_refined_deg1.502
r_angle_other_deg1.005
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.601
r_dihedral_angle_4_deg18.745
r_dihedral_angle_3_deg13.074
r_scangle_it7.237
r_dihedral_angle_1_deg6.543
r_scbond_it6.23
r_mcangle_it3.777
r_mcbond_it2.754
r_angle_refined_deg1.502
r_angle_other_deg1.005
r_mcbond_other0.75
r_symmetry_vdw_other0.372
r_nbd_refined0.19
r_nbd_other0.186
r_nbtor_refined0.173
r_xyhbond_nbd_refined0.171
r_symmetry_hbond_refined0.142
r_nbtor_other0.088
r_chiral_restr0.082
r_bond_refined_d0.017
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms784
Nucleic Acid Atoms
Solvent Atoms53
Heterogen Atoms20

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
PHASERphasing