1MOR

ISOMERASE DOMAIN OF GLUCOSAMINE 6-PHOSPHATE SYNTHASE COMPLEXED WITH GLUCOSE 6-PHOSPHATE


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16pH 6.0
Crystal Properties
Matthews coefficientSolvent content
4.472

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 146.1α = 90
b = 146.1β = 90
c = 173.9γ = 120
Symmetry
Space GroupH 3 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray277IMAGE PLATEMAR scanner 300 mm plateCYLINDRICAL MIRROR1996-08-28M
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
11.92099.20.08414.33.7205104-326
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)
11.91.9398.80.5931.82.9

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMIR1.9105529499.50.19131.1
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_tor29.3
p_staggered_tor18
p_scangle_it11.8
p_scbond_it8.6
p_mcangle_it6.3
p_mcbond_it4.5
p_planar_tor2.7
p_multtor_nbd0.175
p_chiral_restr0.144
p_singtor_nbd0.111
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.3
p_staggered_tor18
p_scangle_it11.8
p_scbond_it8.6
p_mcangle_it6.3
p_mcbond_it4.5
p_planar_tor2.7
p_multtor_nbd0.175
p_chiral_restr0.144
p_singtor_nbd0.111
p_planar_d0.036
p_angle_d0.031
p_plane_restr0.014
p_bond_d0.013
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 Atoms2820
Nucleic Acid Atoms
Solvent Atoms223
Heterogen Atoms16

Software

Software
Software NamePurpose
BLANCmodel building
PROLSQrefinement
DENZOdata reduction
SCALEPACKdata scaling
BLANCphasing