X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1ZWLPDB ENTRY 1ZWL

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, SITTING DROP7.528525% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 285K, pH 7.5
Crystal Properties
Matthews coefficientSolvent content
4.6873.7

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 94.35α = 90
b = 94.35β = 90
c = 175.38γ = 90
Symmetry
Space GroupP 43 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2006-05-10MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X130.8100EMBL/DESY, HAMBURGX13

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
12.63598.90.1412.357.22528524986
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)
2.62.6998.10.622.646.72435

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1ZWL2.634.282509024934128299.40.2010.2010.1990.237RANDOM29.112
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]
0.080.08-0.15
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.757
r_dihedral_angle_3_deg18.173
r_dihedral_angle_4_deg15.187
r_dihedral_angle_1_deg13.488
r_scangle_it2.483
r_angle_refined_deg1.808
r_scbond_it1.463
r_mcangle_it0.972
r_mcbond_it0.509
r_nbtor_refined0.319
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.757
r_dihedral_angle_3_deg18.173
r_dihedral_angle_4_deg15.187
r_dihedral_angle_1_deg13.488
r_scangle_it2.483
r_angle_refined_deg1.808
r_scbond_it1.463
r_mcangle_it0.972
r_mcbond_it0.509
r_nbtor_refined0.319
r_nbd_refined0.236
r_symmetry_vdw_refined0.223
r_chiral_restr0.176
r_xyhbond_nbd_refined0.137
r_symmetry_hbond_refined0.117
r_bond_refined_d0.012
r_gen_planes_refined0.006
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2904
Nucleic Acid Atoms
Solvent Atoms101
Heterogen Atoms118

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
AMoREphasing
REFMACrefinement
PDB_EXTRACTdata extraction