1QH5

HUMAN GLYOXALASE II WITH S-(N-HYDROXY-N-BROMOPHENYLCARBAMOYL)GLUTATHIONE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5EQUILABRATION AGAINST 4-20% W/V PEG 2000 MONOMETHYL ETHER, pH 6.5
Crystal Properties
Matthews coefficientSolvent content
232

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 39.55α = 90
b = 73.8β = 90
c = 164.7γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC1998-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-4ESRFID14-4

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
11.4543990.115135.243767117.4
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)
11.451.481000.3443.9

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 DIFFRACTIONOTHERTHROUGHOUT1.4520865964298990.2040.2040.232RANDOM25.6
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_tor30.2
p_staggered_tor13
p_scangle_it4.147
p_planar_tor4
p_scbond_it2.918
p_mcangle_it1.856
p_mcbond_it1.27
p_multtor_nbd0.24
p_singtor_nbd0.166
p_chiral_restr0.11
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor30.2
p_staggered_tor13
p_scangle_it4.147
p_planar_tor4
p_scbond_it2.918
p_mcangle_it1.856
p_mcbond_it1.27
p_multtor_nbd0.24
p_singtor_nbd0.166
p_chiral_restr0.11
p_planar_d0.033
p_angle_d0.027
p_plane_restr0.017
p_bond_d0.012
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 Atoms357
Heterogen Atoms55

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling