1HM0

CRYSTAL STRUCTURE OF S.PNEUMONIAE N-ACETYLGLUCOSAMINE 1-PHOSPHATE URIDYLTRANSFERASE, GLMU


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP829326 % PEG 400 (w/w), 300 mM CaCl2, 50 mM NaCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP at 293K
Crystal Properties
Matthews coefficientSolvent content
2.2946.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 92.715α = 90
b = 92.715β = 90
c = 280.387γ = 120
Symmetry
Space GroupH 3

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 41999-09-18MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID14-20.9324ESRFID14-2

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
12.34095.10.085.22.13994437758248.66
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)
12.32.3797.60.2742.81.51291

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONMADTHROUGHOUT2.3403775833992376694.50.21080.21080.20710.244RANDOM50.13
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]
0.90.450.9-1.35
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it5.356
p_scbond_it3.565
p_mcangle_it3.015
p_mcbond_it1.737
p_angle_deg1.654
p_hb_or_metal_coord0.179
p_chiral_restr0.116
p_bond_d0.012
p_plane_restr0.007
p_angle_d
RMS Deviations
KeyRefinement Restraint Deviation
p_scangle_it5.356
p_scbond_it3.565
p_mcangle_it3.015
p_mcbond_it1.737
p_angle_deg1.654
p_hb_or_metal_coord0.179
p_chiral_restr0.116
p_bond_d0.012
p_plane_restr0.007
p_angle_d
p_planar_d
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6624
Nucleic Acid Atoms
Solvent Atoms185
Heterogen Atoms6

Software

Software
Software NamePurpose
SOLVEphasing
REFMACrefinement
DENZOdata reduction
CCP4data scaling