1THF

CYCLASE SUBUNIT OF IMIDAZOLEGLYCEROLPHOSPHATE SYNTHASE FROM THERMOTOGA MARITIMA


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
14.8pH 4.80
Crystal Properties
Matthews coefficientSolvent content
2.1241

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 79.68α = 90
b = 44.42β = 112.01
c = 63.91γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRROR1997-12-15MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7A0.9789, 0.9795, 0.98085EMBL/DESY, HAMBURGBW7A

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.43897.90.07420.66.33841613.1
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
1.41.4494.60.1137.33.2

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 DIFFRACTIONMADFREE-RFACTOR1.452036206179798.80.1980.1780.214RANDOM16.7
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_tor25.9
p_staggered_tor11.3
p_planar_tor3.1
p_scangle_it2.053
p_mcangle_it1.353
p_scbond_it1.311
p_mcbond_it0.846
p_multtor_nbd0.237
p_singtor_nbd0.176
p_xyhbond_nbd0.15
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor25.9
p_staggered_tor11.3
p_planar_tor3.1
p_scangle_it2.053
p_mcangle_it1.353
p_scbond_it1.311
p_mcbond_it0.846
p_multtor_nbd0.237
p_singtor_nbd0.176
p_xyhbond_nbd0.15
p_chiral_restr0.081
p_planar_d0.024
p_angle_d0.02
p_bond_d0.006
p_angle_deg
p_hb_or_metal_coord
p_plane_restr
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1960
Nucleic Acid Atoms
Solvent Atoms304
Heterogen Atoms10

Software

Software
Software NamePurpose
SHARPphasing
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling