X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GX1 

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP4.42980.1M ammonium sulfate, sodium acetate, PEG 2000 MME, pH 4.4, vapor diffusion, hanging drop, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
2.6954.35

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 88.856α = 90
b = 54.236β = 94.99
c = 118.384γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 210mirrors2003-11-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE ID290.9756ESRFID29

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
12.12091.860.0894.671490656771.6
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.12.15492.95

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT1GX12.1206611365677334299.340.2190.2180.237RANDOM34.02
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]
-1.57-0.57-3.184.66
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.521
r_dihedral_angle_3_deg16.49
r_dihedral_angle_4_deg15.713
r_dihedral_angle_1_deg5.046
r_scangle_it2.543
r_scbond_it1.514
r_mcangle_it1.245
r_angle_refined_deg1.235
r_mcbond_it0.768
r_nbtor_refined0.302
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.521
r_dihedral_angle_3_deg16.49
r_dihedral_angle_4_deg15.713
r_dihedral_angle_1_deg5.046
r_scangle_it2.543
r_scbond_it1.514
r_mcangle_it1.245
r_angle_refined_deg1.235
r_mcbond_it0.768
r_nbtor_refined0.302
r_symmetry_vdw_refined0.229
r_symmetry_hbond_refined0.215
r_nbd_refined0.199
r_xyhbond_nbd_refined0.146
r_chiral_restr0.128
r_bond_refined_d0.009
r_gen_planes_refined0.003
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6975
Nucleic Acid Atoms
Solvent Atoms284
Heterogen Atoms157

Software

Software
Software NamePurpose
REFMACrefinement
PDB_EXTRACTdata extraction
MOSFLMdata reduction
SCALAdata scaling
AMoREphasing