1FYA

CRYSTAL STRUCTURE OF THE HEXA-SUBSTITUTED MUTANT OF THE MOLECULAR CHAPERONIN GROEL APICAL DOMAIN


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.52900.75-0.9 M SODIUM POTASSIUM TARTRATE, 50 MM MES SODIUM, pH 6.50, VAPOR DIFFUSION, HANGING DROP, temperature 290K
Crystal Properties
Matthews coefficientSolvent content
2.743

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 75.93α = 90
b = 83.94β = 90
c = 35.3γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCH1998-11-08MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONLURE BEAMLINE DW32LUREDW32

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
12.238.1930.1435.43.81096810757314.1
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)
12.222.3489.20.3982.41.9

Refinement

Statistics
Diffraction IDStructure Solution MethodStarting modelResolution (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 DIFFRACTIONMRGROEL(191-376) (PDB: 1KID)2.238.11096810757558930.2370.2190.279RANDOM19.4
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.1
p_staggered_tor15.5
p_scangle_it3.958
p_scbond_it2.919
p_planar_tor2.1
p_mcangle_it1.651
p_angle_deg1.5
p_mcbond_it1.029
p_multtor_nbd0.238
p_singtor_nbd0.179
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.1
p_staggered_tor15.5
p_scangle_it3.958
p_scbond_it2.919
p_planar_tor2.1
p_mcangle_it1.651
p_angle_deg1.5
p_mcbond_it1.029
p_multtor_nbd0.238
p_singtor_nbd0.179
p_xyhbond_nbd0.179
p_chiral_restr0.077
p_angle_d0.022
p_planar_d0.018
p_plane_restr0.0151
p_bond_d0.005
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1412
Nucleic Acid Atoms
Solvent Atoms149
Heterogen Atoms6

Software

Software
Software NamePurpose
AMoREphasing
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling