1QH3

HUMAN GLYOXALASE II WITH CACODYLATE AND ACETATE IONS PRESENT IN THE ACTIVE SITE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5EQUILABRATION AGAINST 15-30% W/V PEG 2000 MONOMETHYL ETHER 0.2M MG-ACETATE, 0.1M NA-CACODYLATE PH 6.5 AND 2MM DTT
Crystal Properties
Matthews coefficientSolvent content
229

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.08α = 90
b = 72.37β = 90
c = 162.06γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHBENT MIRROR1997-11-01MSINGLE WAVELENGTH
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
11.915990.063143.412606018.3
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)
11.91.93990.3142.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONSIRASTHROUGHOUT1.915350041799990.1850.1840.239RANDOM20.8
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_tor29.8
p_staggered_tor14.7
p_scangle_it3.912
p_planar_tor3.1
p_scbond_it2.722
p_mcangle_it1.354
p_mcbond_it0.91
p_singtor_nbd0.166
p_multtor_nbd0.162
p_chiral_restr0.09
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.8
p_staggered_tor14.7
p_scangle_it3.912
p_planar_tor3.1
p_scbond_it2.722
p_mcangle_it1.354
p_mcbond_it0.91
p_singtor_nbd0.166
p_multtor_nbd0.162
p_chiral_restr0.09
p_planar_d0.024
p_angle_d0.023
p_plane_restr0.018
p_bond_d0.007
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms4056
Nucleic Acid Atoms
Solvent Atoms369
Heterogen Atoms27

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling