1A48

SAICAR SYNTHASE


X-RAY DIFFRACTION

Crystallization

Crystal Properties
Matthews coefficientSolvent content
2.445

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 62.6α = 90
b = 63.7β = 90
c = 81.2γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCHTOROIDAL MIRROR1991-11-22M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X31EMBL/DESY, HAMBURGX31

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
11.910970.051262487919.1
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)
1.91.94950.1773.2

Refinement

Statistics
Diffraction IDStructure Solution MethodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeMean Isotropic B
X-RAY DIFFRACTIONMIRAS1.9102487924879970.15323.2
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_tor29.79
p_staggered_tor20.18
p_scangle_it8.27
p_scbond_it5.444
p_mcangle_it3.297
p_planar_tor3.119
p_mcbond_it2.179
p_multtor_nbd0.273
p_xyhbond_nbd0.242
p_chiral_restr0.213
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.79
p_staggered_tor20.18
p_scangle_it8.27
p_scbond_it5.444
p_mcangle_it3.297
p_planar_tor3.119
p_mcbond_it2.179
p_multtor_nbd0.273
p_xyhbond_nbd0.242
p_chiral_restr0.213
p_singtor_nbd0.183
p_angle_d0.041
p_planar_d0.041
p_bond_d0.02
p_plane_restr0.017
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 Atoms2383
Nucleic Acid Atoms
Solvent Atoms319
Heterogen Atoms13

Software

Software
Software NamePurpose
ARP/wARPmodel building
PROLSQrefinement
DENZOdata reduction
SCALEPACKdata scaling