1AL3

COFACTOR BINDING FRAGMENT OF CYSB FROM KLEBSIELLA AEROGENES


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP6.5291COFACTOR BINDING DOMAIN WAS CRYSTALLISED IN HANGING DROPS AT 18 DEGREES CELSIUS FROM 14% MONO-METHYLETHER PEG750, 100MM MES PH 6.5, vapor diffusion - hanging drop, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.2244

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 66.38α = 90
b = 107.53β = 90
c = 32.74γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMAR scanner 300 mm plate1994-12-22M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

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
11.82094.10.0447.72.522479
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)
1.81.984.90.3191.62.1

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRTHROUGHOUT1.82022479105494.10.1790.246RANDOM29.8
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_tor24.5
p_staggered_tor21.5
p_scangle_it5.88
p_planar_tor5
p_mcangle_it4.45
p_scbond_it4.17
p_mcbond_it3.38
p_multtor_nbd0.32
p_xyhbond_nbd0.27
p_singtor_nbd0.21
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor24.5
p_staggered_tor21.5
p_scangle_it5.88
p_planar_tor5
p_mcangle_it4.45
p_scbond_it4.17
p_mcbond_it3.38
p_multtor_nbd0.32
p_xyhbond_nbd0.27
p_singtor_nbd0.21
p_chiral_restr0.13
p_planar_d0.039
p_angle_d0.033
p_plane_restr0.03
p_bond_d0.013
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2038
Nucleic Acid Atoms
Solvent Atoms253
Heterogen Atoms5

Software

Software
Software NamePurpose
DENZOdata reduction
CCP4data reduction
MLPHAREphasing
REFMACrefinement
CCP4data scaling