X-RAY DIFFRACTION

Starting Model(s)

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

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52950.1M Hepes, 10% PEG 6000, 5% 2-methyl-2,4-pentanediol, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K
Crystal Properties
Matthews coefficientSolvent content
2.3447.38

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.91α = 90
b = 84.9β = 90
c = 95.83γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMAR CCD 165 mmmirrors2004-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSLS BEAMLINE X06SA1.00002SLSX06SA

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
11.85091.10.0683.2649075913112
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)
11.8284.80.4753.214752

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Cut-off Sigma (I)Cut-off Sigma (F)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 REPLACEMENTTHROUGHOUT1MRQ1.812116490755952300991.30.201360.197810.26796RANDOM27.85
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]
1.91-2.10.19
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.147
r_dihedral_angle_4_deg19.047
r_dihedral_angle_3_deg15.866
r_dihedral_angle_1_deg8.981
r_scangle_it3.478
r_scbond_it2.435
r_angle_refined_deg1.873
r_mcangle_it1.523
r_mcbond_it0.996
r_nbtor_refined0.314
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.147
r_dihedral_angle_4_deg19.047
r_dihedral_angle_3_deg15.866
r_dihedral_angle_1_deg8.981
r_scangle_it3.478
r_scbond_it2.435
r_angle_refined_deg1.873
r_mcangle_it1.523
r_mcbond_it0.996
r_nbtor_refined0.314
r_symmetry_vdw_refined0.255
r_nbd_refined0.217
r_symmetry_hbond_refined0.202
r_xyhbond_nbd_refined0.18
r_chiral_restr0.127
r_bond_refined_d0.018
r_gen_planes_refined0.008
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms5184
Nucleic Acid Atoms
Solvent Atoms569
Heterogen Atoms112

Software

Software
Software NamePurpose
REFMACrefinement
HKL-2000data collection
HKL-2000data reduction
XSCALEdata scaling
MOLREPphasing