1LAX

CRYSTAL STRUCTURE OF MALE31, A DEFECTIVE FOLDING MUTANT OF MALTOSE-BINDING PROTEIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.5290PEG 4000, TRIS/HCl, ISOPROPANOL, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.244.15

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 42.043α = 90
b = 89.115β = 90
c = 95.975γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110CCDMARRESEARCH2000-06-19MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-30.931ESRFID14-3

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
11.852699.80.0589.27.56024560245
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)
1.851.9599.20.2013.46.98705

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 1ANF1.85266023757188304999.780.15940.159470.157190.20227RANDOM13.71
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]
-0.160.10.53-0.37
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.134
r_dihedral_angle_1_deg4.126
r_scangle_it3.362
r_scbond_it2.102
r_mcangle_it1.908
r_angle_refined_deg1.423
r_mcbond_it1.107
r_angle_other_deg0.763
r_symmetry_vdw_refined0.262
r_nbd_refined0.226
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg19.134
r_dihedral_angle_1_deg4.126
r_scangle_it3.362
r_scbond_it2.102
r_mcangle_it1.908
r_angle_refined_deg1.423
r_mcbond_it1.107
r_angle_other_deg0.763
r_symmetry_vdw_refined0.262
r_nbd_refined0.226
r_symmetry_vdw_other0.199
r_nbd_other0.198
r_xyhbond_nbd_refined0.162
r_symmetry_hbond_refined0.159
r_chiral_restr0.088
r_xyhbond_nbd_other0.032
r_bond_refined_d0.013
r_gen_planes_refined0.005
r_bond_other_d0.001
r_gen_planes_other0.001
r_nbtor_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5722
Nucleic Acid Atoms
Solvent Atoms813
Heterogen Atoms44

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement